N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C36H26ClF2N7O5S — CID 155756750

IUPACN-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C36H26ClF2N7O5S/c1-19(44-34-30-27(47)13-14-40-33(30)42-18-43-34)32-31(37)24-10-6-9-23(29(24)36(48)46(32)22-7-4-3-5-8-22)20-15-26(35(51-2)41-17-20)45-52(49,50)28-12-11-21(38)16-25(28)39/h3-19,45H,1-2H3,(H2,40,42,43,44,47)/t19-/m0/s1
InChIKeyBHPBKRPNPXIEAV-IBGZPJMESA-N
MW742.16 g/mol
LogP6.60
Rot. Bonds9

About N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 155756750) has the molecular formula C36H26ClF2N7O5S and a molecular weight of 742.16 g/mol. Its IUPAC name is N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID155756750
Molecular FormulaC36H26ClF2N7O5S
Molecular Weight742.16 g/mol
Exact Mass741.14
IUPAC NameN-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C36H26ClF2N7O5S/c1-19(44-34-30-27(47)13-14-40-33(30)42-18-43-34)32-31(37)24-10-6-9-23(29(24)36(48)46(32)22-7-4-3-5-8-22)20-15-26(35(51-2)41-17-20)45-52(49,50)28-12-11-21(38)16-25(28)39/h3-19,45H,1-2H3,(H2,40,42,43,44,47)/t19-/m0/s1
InChIKeyBHPBKRPNPXIEAV-IBGZPJMESA-N
XLogP6.60
TPSA160.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.16
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 155756750) is N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is BHPBKRPNPXIEAV-IBGZPJMESA-N. The full InChI is InChI=1S/C36H26ClF2N7O5S/c1-19(44-34-30-27(47)13-14-40-33(30)42-18-43-34)32-31(37)24-10-6-9-23(29(24)36(48)46(32)22-7-4-3-5-8-22)20-15-26(35(51-2)41-17-20)45-52(49,50)28-12-11-21(38)16-25(28)39/h3-19,45H,1-2H3,(H2,40,42,43,44,47)/t19-/m0/s1.
What are the key properties of N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 742.16 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-chloro-1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 155756750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).