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

C32H29Cl2F2N7O4S — CID 135372936

IUPACN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](N)Cc5cc(F)cc(F)c5)nc5ncccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C32H28ClF2N7O4S.ClH/c1-40-28-26(11-10-24(33)27(28)31(39-40)41(47(3,44)45)17-18-6-8-22(46-2)9-7-18)42-30(38-29-23(32(42)43)5-4-12-37-29)25(36)15-19-13-20(34)16-21(35)14-19;/h4-14,16,25H,15,17,36H2,1-3H3;1H/t25-;/m0./s1
InChIKeyCYMXNIRCKJIZOA-UQIIZPHYSA-N
MW716.60 g/mol
LogP5.24
Rot. Bonds9

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

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride (PubChem CID 135372936) has the molecular formula C32H29Cl2F2N7O4S and a molecular weight of 716.60 g/mol. Its IUPAC name is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride
PubChem CID135372936
Molecular FormulaC32H29Cl2F2N7O4S
Molecular Weight716.60 g/mol
Exact Mass715.13
IUPAC NameN-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](N)Cc5cc(F)cc(F)c5)nc5ncccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C32H28ClF2N7O4S.ClH/c1-40-28-26(11-10-24(33)27(28)31(39-40)41(47(3,44)45)17-18-6-8-22(46-2)9-7-18)42-30(38-29-23(32(42)43)5-4-12-37-29)25(36)15-19-13-20(34)16-21(35)14-19;/h4-14,16,25H,15,17,36H2,1-3H3;1H/t25-;/m0./s1
InChIKeyCYMXNIRCKJIZOA-UQIIZPHYSA-N
XLogP5.24
TPSA138.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride
CID 135371511
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 142466201
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
[1-[7-bromo-3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175163876
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
tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154628992
[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-7-[4-(difluoromethyl)pyrimidin-2-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 155285268
N-[7-[2-[1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 166729261
tert-butyl N-[1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-5-fluoro-7-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466439
[1-[7-bromo-3-[4-chloro-1-(2,2-difluoroethyl)-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]indazol-7-yl]-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175157543
(3S)-3-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-6-cyano-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-(3,5-difluorophenyl)butanamide
CID 156662128
N-[(1S)-1-[3-[4-chloro-3-[(4-methoxyphenyl)methyl-methylsulfonylamino]-1-methylindazol-7-yl]-4-oxo-7-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrido[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 166056766

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride (CID 135372936) is N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride is COc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](N)Cc5cc(F)cc(F)c5)nc5ncccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride?
The InChIKey is CYMXNIRCKJIZOA-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H28ClF2N7O4S.ClH/c1-40-28-26(11-10-24(33)27(28)31(39-40)41(47(3,44)45)17-18-6-8-22(46-2)9-7-18)42-30(38-29-23(32(42)43)5-4-12-37-29)25(36)15-19-13-20(34)16-21(35)14-19;/h4-14,16,25H,15,17,36H2,1-3H3;1H/t25-;/m0./s1.
What are the key properties of N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride?
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride has a molecular weight of 716.60 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 135372936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).