N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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

C34H25Cl2F6N9O4S — CID 154628935

About N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 154628935) has the molecular formula C34H25Cl2F6N9O4S and a molecular weight of 840.59 g/mol. Its IUPAC name is N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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: 154628935
• Molecular Formula: C34H25Cl2F6N9O4S
• Molecular Weight: 840.59 g/mol
• Exact Mass: 839.10
• IUPAC Name: N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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(Cl)ccc4c3=O)c21
• InChI: InChI=1S/C34H25Cl2F6N9O4S/c1-49-27-21(5-4-19(35)25(27)31(47-49)48-56(2,54)55)51-32(45-30-16(33(51)53)3-6-22(36)44-30)20(9-13-7-14(37)10-15(38)8-13)43-23(52)12-50-28-24(26(46-50)29(39)40)17-11-18(17)34(28,41)42/h3-8,10,17-18,20,29H,9,11-12H2,1-2H3,(H,43,52)(H,47,48)/t17-,18+,20-/m0/s1
• InChIKey: YTZMQNYWCSYJPA-NSHGMRRFSA-N
• XLogP: 6.07
• TPSA: 158.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.59
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 154628935) is N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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(Cl)ccc4c3=O)c21.

What is the InChIKey of N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 YTZMQNYWCSYJPA-NSHGMRRFSA-N. The full InChI is InChI=1S/C34H25Cl2F6N9O4S/c1-49-27-21(5-4-19(35)25(27)31(47-49)48-56(2,54)55)51-32(45-30-16(33(51)53)3-6-22(36)44-30)20(9-13-7-14(37)10-15(38)8-13)43-23(52)12-50-28-24(26(46-50)29(39)40)17-11-18(17)34(28,41)42/h3-8,10,17-18,20,29H,9,11-12H2,1-2H3,(H,43,52)(H,47,48)/t17-,18+,20-/m0/s1.

What are the key properties of N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 840.59 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-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 154628935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).