(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane

C121H100ClF28N13O9S2 — CID 157138831

IUPAC(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane
SMILESC.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)ccc(Cl)c12.CC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C41H34ClF10N5O3S.C41H34F9N5O3S.C38H28F9N3O3.CH4/c1-56-35-28(6-7-29(42)31(35)30(54-56)18-61(2,3)60)27-5-4-25(8-9-38(59)19-39(47,48)20-38)53-33(27)22(12-21-13-23(43)16-24(44)14-21)15-26(58)17-57-36-32(34(55-57)37(45)46)40(49,50)10-11-41(36,51)52;1-54-35-28(5-4-6-29(35)32(52-54)18-59(2,3)58)27-8-7-25(9-10-38(57)19-39(44,45)20-38)51-34(27)22(11-21-12-23(42)15-24(43)13-21)14-26(56)17-55-37-33(36(53-55)41(48,49)50)30-16-31(30)40(37,46)47;1-18(51)27-12-20(2-5-30(27)41)26-4-3-24(6-7-36(53)16-37(44,45)17-36)48-32(26)21(8-19-9-22(39)13-23(40)10-19)11-25(52)15-50-34-31(33(49-50)35(42)43)28-14-29(28)38(34,46)47;/h4-7,13-14,16,22,37,59H,2,10-12,15,17-20H2,1,3H3;4-8,12-13,15,22,30-31,57H,2,11,14,16-20H2,1,3H3;2-5,9-10,12-13,21,28-29,35,53H,8,11,14-17H2,1H3;1H4/t22-,61?;22-,30+,31-,59?;21-,28+,29-;/m111./s1
InChIKeyAJYICJIEGPTMQF-LYNQUZGMSA-N
MW2511.74 g/mol
LogP25.55
Rot. Bonds31

About (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane

(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane (PubChem CID 157138831) has the molecular formula C121H100ClF28N13O9S2 and a molecular weight of 2511.74 g/mol. Its IUPAC name is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane.

Molecular Properties

Compound Name(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane
PubChem CID157138831
Molecular FormulaC121H100ClF28N13O9S2
Molecular Weight2511.74 g/mol
Exact Mass2509.64
IUPAC Name(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane
SMILESC.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)ccc(Cl)c12.CC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C41H34ClF10N5O3S.C41H34F9N5O3S.C38H28F9N3O3.CH4/c1-56-35-28(6-7-29(42)31(35)30(54-56)18-61(2,3)60)27-5-4-25(8-9-38(59)19-39(47,48)20-38)53-33(27)22(12-21-13-23(43)16-24(44)14-21)15-26(58)17-57-36-32(34(55-57)37(45)46)40(49,50)10-11-41(36,51)52;1-54-35-28(5-4-6-29(35)32(52-54)18-59(2,3)58)27-8-7-25(9-10-38(57)19-39(44,45)20-38)51-34(27)22(11-21-12-23(42)15-24(43)13-21)14-26(56)17-55-37-33(36(53-55)41(48,49)50)30-16-31(30)40(37,46)47;1-18(51)27-12-20(2-5-30(27)41)26-4-3-24(6-7-36(53)16-37(44,45)17-36)48-32(26)21(8-19-9-22(39)13-23(40)10-19)11-25(52)15-50-34-31(33(49-50)35(42)43)28-14-29(28)38(34,46)47;/h4-7,13-14,16,22,37,59H,2,10-12,15,17-20H2,1,3H3;4-8,12-13,15,22,30-31,57H,2,11,14,16-20H2,1,3H3;2-5,9-10,12-13,21,28-29,35,53H,8,11,14-17H2,1H3;1H4/t22-,61?;22-,30+,31-,59?;21-,28+,29-;/m111./s1
InChIKeyAJYICJIEGPTMQF-LYNQUZGMSA-N
XLogP25.55
TPSA290.88 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002511.74
LogP ≤ 525.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane?
The IUPAC name of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane (CID 157138831) is (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane.
What is the SMILES notation for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane?
The canonical SMILES for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane is C.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)cccc12.C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)CC(F)(F)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)ccc(Cl)c12.CC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane?
The InChIKey is AJYICJIEGPTMQF-LYNQUZGMSA-N. The full InChI is InChI=1S/C41H34ClF10N5O3S.C41H34F9N5O3S.C38H28F9N3O3.CH4/c1-56-35-28(6-7-29(42)31(35)30(54-56)18-61(2,3)60)27-5-4-25(8-9-38(59)19-39(47,48)20-38)53-33(27)22(12-21-13-23(43)16-24(44)14-21)15-26(58)17-57-36-32(34(55-57)37(45)46)40(49,50)10-11-41(36,51)52;1-54-35-28(5-4-6-29(35)32(52-54)18-59(2,3)58)27-8-7-25(9-10-38(57)19-39(44,45)20-38)51-34(27)22(11-21-12-23(42)15-24(43)13-21)14-26(56)17-55-37-33(36(53-55)41(48,49)50)30-16-31(30)40(37,46)47;1-18(51)27-12-20(2-5-30(27)41)26-4-3-24(6-7-36(53)16-37(44,45)17-36)48-32(26)21(8-19-9-22(39)13-23(40)10-19)11-25(52)15-50-34-31(33(49-50)35(42)43)28-14-29(28)38(34,46)47;/h4-7,13-14,16,22,37,59H,2,10-12,15,17-20H2,1,3H3;4-8,12-13,15,22,30-31,57H,2,11,14,16-20H2,1,3H3;2-5,9-10,12-13,21,28-29,35,53H,8,11,14-17H2,1H3;1H4/t22-,61?;22-,30+,31-,59?;21-,28+,29-;/m111./s1.
What are the key properties of (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane?
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane has a molecular weight of 2511.74 g/mol, XLogP of 25.55, 31 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-acetyl-4-fluorophenyl)-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;methane is sourced from PubChem (CID 157138831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).