N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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

C38H31ClF6N10O6S3 — CID 166056776

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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 166056776) has the molecular formula C38H31ClF6N10O6S3 and a molecular weight of 969.37 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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: 166056776
• Molecular Formula: C38H31ClF6N10O6S3
• Molecular Weight: 969.37 g/mol
• Exact Mass: 968.12
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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)nc4nc(-c5csc(S(C)(O)O)n5)ccc4c3=O)c21
• InChI: InChI=1S/C38H31ClF6N10O6S3/c1-53-30-25(7-5-21(39)28(30)34(51-53)52-64(3,60)61)55-35(49-33-18(36(55)57)4-6-22(47-33)24-14-62-37(48-24)63(2,58)59)23(10-15-8-16(40)11-17(41)9-15)46-26(56)13-54-31-27(29(50-54)32(42)43)19-12-20(19)38(31,44)45/h4-9,11,14,19-20,23,32,58-59H,10,12-13H2,1-3H3,(H,46,56)(H,51,52)/t19-,20+,23-/m0/s1
• InChIKey: NSLKHFWORXSMDG-MZKRTTBSSA-N
• XLogP: 7.28
• TPSA: 212.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.37
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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 166056776) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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)nc4nc(-c5csc(S(C)(O)O)n5)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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 NSLKHFWORXSMDG-MZKRTTBSSA-N. The full InChI is InChI=1S/C38H31ClF6N10O6S3/c1-53-30-25(7-5-21(39)28(30)34(51-53)52-64(3,60)61)55-35(49-33-18(36(55)57)4-6-22(47-33)24-14-62-37(48-24)63(2,58)59)23(10-15-8-16(40)11-17(41)9-15)46-26(56)13-54-31-27(29(50-54)32(42)43)19-12-20(19)38(31,44)45/h4-9,11,14,19-20,23,32,58-59H,10,12-13H2,1-3H3,(H,46,56)(H,51,52)/t19-,20+,23-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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 969.37 g/mol, XLogP of 7.28, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-7-[2-[dihydroxy(methyl)-λ4-sulfanyl]-1,3-thiazol-4-yl]-4-oxopyrido[2,3-d]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 166056776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).