N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

C69H68Cl2F8N14O11S2 — CID 165107490

About N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 165107490) has the molecular formula C69H68Cl2F8N14O11S2 and a molecular weight of 1556.41 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

• Compound Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• PubChem CID: 165107490
• Molecular Formula: C69H68Cl2F8N14O11S2
• Molecular Weight: 1556.41 g/mol
• Exact Mass: 1554.39
• IUPAC Name: N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
• SMILES: COc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5nc(OCCC(C)(F)F)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4nc(OCCC(C)(F)F)ccc4c3=O)c21
• InChI: InChI=1S/C41H42ClF4N7O7S.C28H26ClF4N7O4S/c1-40(2,3)60-39(55)47-30(20-24-18-25(43)21-26(44)19-24)36-49-35-28(12-15-32(48-35)59-17-16-41(4,45)46)38(54)53(36)31-14-13-29(42)33-34(31)51(5)50-37(33)52(61(7,56)57)22-23-8-10-27(58-6)11-9-23;1-28(32,33)8-9-44-21-7-4-17-24(35-21)36-26(19(34)12-14-10-15(30)13-16(31)11-14)40(27(17)41)20-6-5-18(29)22-23(20)39(2)37-25(22)38-45(3,42)43/h8-15,18-19,21,30H,16-17,20,22H2,1-7H3,(H,47,55);4-7,10-11,13,19H,8-9,12,34H2,1-3H3,(H,37,38)/t30-;19-/m00/s1
• InChIKey: ZJRYSYUTGACNOS-YIFAMTPRSA-N
• XLogP: 12.44
• TPSA: 306.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.41
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 165107490) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate.

What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is COc1ccc(CN(c2nn(C)c3c(-n4c([C@H](Cc5cc(F)cc(F)c5)NC(=O)OC(C)(C)C)nc5nc(OCCC(C)(F)F)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-n3c([C@@H](N)Cc4cc(F)cc(F)c4)nc4nc(OCCC(C)(F)F)ccc4c3=O)c21.

What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

The InChIKey is ZJRYSYUTGACNOS-YIFAMTPRSA-N. The full InChI is InChI=1S/C41H42ClF4N7O7S.C28H26ClF4N7O4S/c1-40(2,3)60-39(55)47-30(20-24-18-25(43)21-26(44)19-24)36-49-35-28(12-15-32(48-35)59-17-16-41(4,45)46)38(54)53(36)31-14-13-29(42)33-34(31)51(5)50-37(33)52(61(7,56)57)22-23-8-10-27(58-6)11-9-23;1-28(32,33)8-9-44-21-7-4-17-24(35-21)36-26(19(34)12-14-10-15(30)13-16(31)11-14)40(27(17)41)20-6-5-18(29)22-23(20)39(2)37-25(22)38-45(3,42)43/h8-15,18-19,21,30H,16-17,20,22H2,1-7H3,(H,47,55);4-7,10-11,13,19H,8-9,12,34H2,1-3H3,(H,37,38)/t30-;19-/m00/s1.

What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate?

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 1556.41 g/mol, XLogP of 12.44, 24 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;tert-butyl N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-(3,3-difluorobutoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 165107490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).