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

C33H31Cl2F2N7O5S — CID 135371511

IUPACN-[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
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](N)Cc5cc(F)cc(F)c5)nc5nc(OC)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C33H30ClF2N7O5S.ClH/c1-41-29-26(11-10-24(34)28(29)32(40-41)42(49(4,45)46)17-18-5-7-22(47-2)8-6-18)43-31(25(37)15-19-13-20(35)16-21(36)14-19)39-30-23(33(43)44)9-12-27(38-30)48-3;/h5-14,16,25H,15,17,37H2,1-4H3;1H/t25-;/m0./s1
InChIKeyUIEORNNQAXTIQW-UQIIZPHYSA-N
MW746.62 g/mol
LogP5.25
Rot. Bonds10

About 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

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 (PubChem CID 135371511) has the molecular formula C33H31Cl2F2N7O5S and a molecular weight of 746.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135371511
Molecular FormulaC33H31Cl2F2N7O5S
Molecular Weight746.62 g/mol
Exact Mass745.15
IUPAC NameN-[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
SMILESCOc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](N)Cc5cc(F)cc(F)c5)nc5nc(OC)ccc5c4=O)ccc(Cl)c23)S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C33H30ClF2N7O5S.ClH/c1-41-29-26(11-10-24(34)28(29)32(40-41)42(49(4,45)46)17-18-5-7-22(47-2)8-6-18)43-31(25(37)15-19-13-20(35)16-21(36)14-19)39-30-23(33(43)44)9-12-27(38-30)48-3;/h5-14,16,25H,15,17,37H2,1-4H3;1H/t25-;/m0./s1
InChIKeyUIEORNNQAXTIQW-UQIIZPHYSA-N
XLogP5.25
TPSA147.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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]-8-methyl-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154628992
[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
[(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
[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-7-(2-fluorophenoxy)-4-oxopyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175379070
[1-[3-[3-[acetyl(methylsulfonyl)amino]-4-chloro-1-methylindazol-7-yl]-4-oxo-7-(2,2,3,3-tetrafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl] carbamate
CID 175388942
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2nn(C)c3c(-n4c([C@@H](N)Cc5cc(F)cc(F)c5)nc5nc(OC)ccc5c4=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]-7-methoxy-4-oxopyrido[2,3-d]pyrimidin-3-yl]-4-chloro-1-methylindazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide;hydrochloride?
The InChIKey is UIEORNNQAXTIQW-UQIIZPHYSA-N. The full InChI is InChI=1S/C33H30ClF2N7O5S.ClH/c1-41-29-26(11-10-24(34)28(29)32(40-41)42(49(4,45)46)17-18-5-7-22(47-2)8-6-18)43-31(25(37)15-19-13-20(35)16-21(36)14-19)39-30-23(33(43)44)9-12-27(38-30)48-3;/h5-14,16,25H,15,17,37H2,1-4H3;1H/t25-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 746.62 g/mol, XLogP of 5.25, 10 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]-7-methoxy-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 135371511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).