(4R)-4-[5-amino-6-methyl-3-[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

C35H32F6N6O3S — CID 146945563

IUPAC(4R)-4-[5-amino-6-methyl-3-[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
SMILESCc1nc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)cc1N
InChIInChI=1S/C35H32F6N6O3S/c1-16-27(42)13-24(22-5-4-6-23-28(15-51(3,49)50)44-46(2)32(22)23)30(43-16)18(7-17-8-19(36)11-20(37)9-17)10-21(48)14-47-33-29(31(45-47)34(38)39)25-12-26(25)35(33,40)41/h4-6,8-9,11,13,18,25-26,34H,7,10,12,14-15,42H2,1-3H3/t18-,25+,26-/m1/s1
InChIKeyAHSOPCYEWFUQTA-YKQNXRHISA-N
MW730.74 g/mol
LogP6.68
Rot. Bonds11

About (4R)-4-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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 146945563) has the molecular formula C35H32F6N6O3S and a molecular weight of 730.74 g/mol. Its IUPAC name is (4R)-4-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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 CID146945563
Molecular FormulaC35H32F6N6O3S
Molecular Weight730.74 g/mol
Exact Mass730.22
IUPAC Name(4R)-4-[5-amino-6-methyl-3-[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
SMILESCc1nc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)cc1N
InChIInChI=1S/C35H32F6N6O3S/c1-16-27(42)13-24(22-5-4-6-23-28(15-51(3,49)50)44-46(2)32(22)23)30(43-16)18(7-17-8-19(36)11-20(37)9-17)10-21(48)14-47-33-29(31(45-47)34(38)39)25-12-26(25)35(33,40)41/h4-6,8-9,11,13,18,25-26,34H,7,10,12,14-15,42H2,1-3H3/t18-,25+,26-/m1/s1
InChIKeyAHSOPCYEWFUQTA-YKQNXRHISA-N
XLogP6.68
TPSA125.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.74
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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 146945563) is (4R)-4-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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 Cc1nc([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)cc1N.
What is the InChIKey of (4R)-4-[5-amino-6-methyl-3-[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 AHSOPCYEWFUQTA-YKQNXRHISA-N. The full InChI is InChI=1S/C35H32F6N6O3S/c1-16-27(42)13-24(22-5-4-6-23-28(15-51(3,49)50)44-46(2)32(22)23)30(43-16)18(7-17-8-19(36)11-20(37)9-17)10-21(48)14-47-33-29(31(45-47)34(38)39)25-12-26(25)35(33,40)41/h4-6,8-9,11,13,18,25-26,34H,7,10,12,14-15,42H2,1-3H3/t18-,25+,26-/m1/s1.
What are the key properties of (4R)-4-[5-amino-6-methyl-3-[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-[5-amino-6-methyl-3-[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 730.74 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[5-amino-6-methyl-3-[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 146945563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).