N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C37H27ClF9N9O4S — CID 166510668

About N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 166510668) has the molecular formula C37H27ClF9N9O4S and a molecular weight of 900.18 g/mol. Its IUPAC name is N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 166510668
• Molecular Formula: C37H27ClF9N9O4S
• Molecular Weight: 900.18 g/mol
• Exact Mass: 899.15
• IUPAC Name: N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc(-c4cccc(C(F)(F)F)n4)cc3=O)c21
• InChI: InChI=1S/C37H27ClF9N9O4S/c1-54-31-24(7-6-20(38)29(31)34(52-54)53-61(2,59)60)56-27(58)13-22(21-4-3-5-25(48-21)37(45,46)47)50-35(56)23(10-15-8-16(39)11-17(40)9-15)49-26(57)14-55-32-28(30(51-55)33(41)42)18-12-19(18)36(32,43)44/h3-9,11,13,18-19,23,33H,10,12,14H2,1-2H3,(H,49,57)(H,52,53)/t18-,19+,23-/m0/s1
• InChIKey: UZRRKJYRPZVHBB-YYDVJCTNSA-N
• XLogP: 6.95
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.18
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 166510668) is N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)nc(-c4cccc(C(F)(F)F)n4)cc3=O)c21.

What is the InChIKey of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is UZRRKJYRPZVHBB-YYDVJCTNSA-N. The full InChI is InChI=1S/C37H27ClF9N9O4S/c1-54-31-24(7-6-20(38)29(31)34(52-54)53-61(2,59)60)56-27(58)13-22(21-4-3-5-25(48-21)37(45,46)47)50-35(56)23(10-15-8-16(39)11-17(40)9-15)49-26(57)14-55-32-28(30(51-55)33(41)42)18-12-19(18)36(32,43)44/h3-9,11,13,18-19,23,33H,10,12,14H2,1-2H3,(H,49,57)(H,52,53)/t18-,19+,23-/m0/s1.

What are the key properties of N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 900.18 g/mol, XLogP of 6.95, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-oxo-4-[6-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 166510668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).