(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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

C39H35ClF6N6O3S — CID 147790654

IUPAC(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)N)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H35ClF6N6O3S/c1-38(2,47)10-9-23-5-6-25(26-7-8-29(40)32-30(18-56(4,54)55)49-51(3)35(26)32)33(48-23)20(11-19-12-21(41)15-22(42)13-19)14-24(53)17-52-36-31(34(50-52)37(43)44)27-16-28(27)39(36,45)46/h5-8,12-13,15,20,27-28,37H,11,14,16-18,47H2,1-4H3/t20-,27+,28-/m1/s1
InChIKeyHJOLXSSMHJUHTR-JTOILGAVSA-N
MW817.26 g/mol
LogP7.53
Rot. Bonds11

About (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 (PubChem CID 147790654) has the molecular formula C39H35ClF6N6O3S and a molecular weight of 817.26 g/mol. Its IUPAC name is (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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.

Molecular Properties

Compound Name(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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
PubChem CID147790654
Molecular FormulaC39H35ClF6N6O3S
Molecular Weight817.26 g/mol
Exact Mass816.21
IUPAC Name(4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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
SMILESCn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)N)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C39H35ClF6N6O3S/c1-38(2,47)10-9-23-5-6-25(26-7-8-29(40)32-30(18-56(4,54)55)49-51(3)35(26)32)33(48-23)20(11-19-12-21(41)15-22(42)13-19)14-24(53)17-52-36-31(34(50-52)37(43)44)27-16-28(27)39(36,45)46/h5-8,12-13,15,20,27-28,37H,11,14,16-18,47H2,1-4H3/t20-,27+,28-/m1/s1
InChIKeyHJOLXSSMHJUHTR-JTOILGAVSA-N
XLogP7.53
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.26
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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?
The IUPAC name of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 (CID 147790654) is (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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.
What is the SMILES notation for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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?
The canonical SMILES for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)N)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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?
The InChIKey is HJOLXSSMHJUHTR-JTOILGAVSA-N. The full InChI is InChI=1S/C39H35ClF6N6O3S/c1-38(2,47)10-9-23-5-6-25(26-7-8-29(40)32-30(18-56(4,54)55)49-51(3)35(26)32)33(48-23)20(11-19-12-21(41)15-22(42)13-19)14-24(53)17-52-36-31(34(50-52)37(43)44)27-16-28(27)39(36,45)46/h5-8,12-13,15,20,27-28,37H,11,14,16-18,47H2,1-4H3/t20-,27+,28-/m1/s1.
What are the key properties of (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 has a molecular weight of 817.26 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(3-amino-3-methylbut-1-ynyl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 is sourced from PubChem (CID 147790654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).