N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide

C41H41Cl2F4N7O5S — CID 176851893

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 176851893) has the molecular formula C41H41Cl2F4N7O5S and a molecular weight of 890.79 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
• PubChem CID: 176851893
• Molecular Formula: C41H41Cl2F4N7O5S
• Molecular Weight: 890.79 g/mol
• Exact Mass: 889.22
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
• SMILES: COCCCn1nc(N(Cc2ccc(OC)cc2)S(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4nc(C5CCC(F)(F)CC5)cc(Cl)c4c3=O)c21
• InChI: InChI=1S/C41H41Cl2F4N7O5S/c1-58-16-4-15-52-36-33(10-9-29(42)34(36)39(51-52)53(60(3,56)57)22-23-5-7-28(59-2)8-6-23)54-38(31(48)19-24-17-26(44)20-27(45)18-24)50-37-35(40(54)55)30(43)21-32(49-37)25-11-13-41(46,47)14-12-25/h5-10,17-18,20-21,25,31H,4,11-16,19,22,48H2,1-3H3/t31-/m0/s1
• InChIKey: QWWYSJOCIJODOY-HKBQPEDESA-N
• XLogP: 8.26
• TPSA: 147.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.79
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide (CID 176851893) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is COCCCn1nc(N(Cc2ccc(OC)cc2)S(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4nc(C5CCC(F)(F)CC5)cc(Cl)c4c3=O)c21.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?

The InChIKey is QWWYSJOCIJODOY-HKBQPEDESA-N. The full InChI is InChI=1S/C41H41Cl2F4N7O5S/c1-58-16-4-15-52-36-33(10-9-29(42)34(36)39(51-52)53(60(3,56)57)22-23-5-7-28(59-2)8-6-23)54-38(31(48)19-24-17-26(44)20-27(45)18-24)50-37-35(40(54)55)30(43)21-32(49-37)25-11-13-41(46,47)14-12-25/h5-10,17-18,20-21,25,31H,4,11-16,19,22,48H2,1-3H3/t31-/m0/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 890.79 g/mol, XLogP of 8.26, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-chloro-7-(4,4-difluorocyclohexyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-(3-methoxypropyl)indazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 176851893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).