(4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

C115H94Cl2F21N19O10S2 — CID 159137025

IUPAC(4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
SMILESCC(C)(O)C#Cc1ccc(-c2cccc3c2oc2c(Cl)[nH]nc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCNS(=O)(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)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.Cn1cc(-c2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cn1
InChIInChI=1S/C39H36F7N7O4S.C38H31ClF7N7O3S.C38H27ClF7N5O3/c1-5-47-58(56,57)51-36-28-8-6-7-27(33(28)52(4)50-36)26-10-9-24(11-12-37(2,3)55)48-32(26)21(13-20-14-22(40)17-23(41)15-20)16-25(54)19-53-35-31(34(49-53)39(44,45)46)29-18-30(29)38(35,42)43;1-51-15-20(14-47-51)29-7-5-24(25-4-6-28(39)32-30(17-57(3,55)56)49-52(2)34(25)32)33(48-29)19(8-18-9-21(40)12-22(41)10-18)11-23(54)16-53-36-31(35(50-53)38(44,45)46)26-13-27(26)37(36,42)43;1-36(2,53)9-8-21-6-7-23(24-4-3-5-25-30-32(54-31(24)25)35(39)49-48-30)29(47-21)18(10-17-11-19(40)14-20(41)12-17)13-22(52)16-51-34-28(33(50-51)38(44,45)46)26-15-27(26)37(34,42)43/h6-10,14-15,17,21,29-30,47,55H,5,13,16,18-19H2,1-4H3,(H,50,51);4-7,9-10,12,14-15,19,26-27H,8,11,13,16-17H2,1-3H3;3-7,11-12,14,18,26-27,53H,10,13,15-16H2,1-2H3,(H,48,49)/t21-,29+,30-;19-,26+,27-;18-,26+,27-/m111/s1
InChIKeyKHPVBCOKEVXHDG-CEPCWJCZSA-N
MW2436.14 g/mol
LogP23.47
Rot. Bonds31

About (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

(4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (PubChem CID 159137025) has the molecular formula C115H94Cl2F21N19O10S2 and a molecular weight of 2436.14 g/mol. Its IUPAC name is (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
PubChem CID159137025
Molecular FormulaC115H94Cl2F21N19O10S2
Molecular Weight2436.14 g/mol
Exact Mass2433.59
IUPAC Name(4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
SMILESCC(C)(O)C#Cc1ccc(-c2cccc3c2oc2c(Cl)[nH]nc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCNS(=O)(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)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.Cn1cc(-c2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cn1
InChIInChI=1S/C39H36F7N7O4S.C38H31ClF7N7O3S.C38H27ClF7N5O3/c1-5-47-58(56,57)51-36-28-8-6-7-27(33(28)52(4)50-36)26-10-9-24(11-12-37(2,3)55)48-32(26)21(13-20-14-22(40)17-23(41)15-20)16-25(54)19-53-35-31(34(49-53)39(44,45)46)29-18-30(29)38(35,42)43;1-51-15-20(14-47-51)29-7-5-24(25-4-6-28(39)32-30(17-57(3,55)56)49-52(2)34(25)32)33(48-29)19(8-18-9-21(40)12-22(41)10-18)11-23(54)16-53-36-31(35(50-53)38(44,45)46)26-13-27(26)37(36,42)43;1-36(2,53)9-8-21-6-7-23(24-4-3-5-25-30-32(54-31(24)25)35(39)49-48-30)29(47-21)18(10-17-11-19(40)14-20(41)12-17)13-22(52)16-51-34-28(33(50-51)38(44,45)46)26-15-27(26)37(34,42)43/h6-10,14-15,17,21,29-30,47,55H,5,13,16,18-19H2,1-4H3,(H,50,51);4-7,9-10,12,14-15,19,26-27H,8,11,13,16-17H2,1-3H3;3-7,11-12,14,18,26-27,53H,10,13,15-16H2,1-2H3,(H,48,49)/t21-,29+,30-;19-,26+,27-;18-,26+,27-/m111/s1
InChIKeyKHPVBCOKEVXHDG-CEPCWJCZSA-N
XLogP23.47
TPSA371.42 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms169
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002436.14
LogP ≤ 523.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (CID 159137025) is (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is CC(C)(O)C#Cc1ccc(-c2cccc3c2oc2c(Cl)[nH]nc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CCNS(=O)(=O)Nc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)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.Cn1cc(-c2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)cn1.
What is the InChIKey of (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
The InChIKey is KHPVBCOKEVXHDG-CEPCWJCZSA-N. The full InChI is InChI=1S/C39H36F7N7O4S.C38H31ClF7N7O3S.C38H27ClF7N5O3/c1-5-47-58(56,57)51-36-28-8-6-7-27(33(28)52(4)50-36)26-10-9-24(11-12-37(2,3)55)48-32(26)21(13-20-14-22(40)17-23(41)15-20)16-25(54)19-53-35-31(34(49-53)39(44,45)46)29-18-30(29)38(35,42)43;1-51-15-20(14-47-51)29-7-5-24(25-4-6-28(39)32-30(17-57(3,55)56)49-52(2)34(25)32)33(48-29)19(8-18-9-21(40)12-22(41)10-18)11-23(54)16-53-36-31(35(50-53)38(44,45)46)26-13-27(26)37(36,42)43;1-36(2,53)9-8-21-6-7-23(24-4-3-5-25-30-32(54-31(24)25)35(39)49-48-30)29(47-21)18(10-17-11-19(40)14-20(41)12-17)13-22(52)16-51-34-28(33(50-51)38(44,45)46)26-15-27(26)37(34,42)43/h6-10,14-15,17,21,29-30,47,55H,5,13,16,18-19H2,1-4H3,(H,50,51);4-7,9-10,12,14-15,19,26-27H,8,11,13,16-17H2,1-3H3;3-7,11-12,14,18,26-27,53H,10,13,15-16H2,1-2H3,(H,48,49)/t21-,29+,30-;19-,26+,27-;18-,26+,27-/m111/s1.
What are the key properties of (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?
(4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 2436.14 g/mol, XLogP of 23.47, 31 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-chloro-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(1-methylpyrazol-4-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;(4R)-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]-4-[3-[3-(ethylsulfamoylamino)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 159137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).