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

C27H22Cl2F5N7O6S — CID 166729261

IUPACN-[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
SMILESCOc1nc2nc(C(N)Cc3cc(F)cc(F)c3)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c(=O)c2cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21Cl2F2N7O4S.C2HF3O2/c1-35-20-18(5-4-15(26)19(20)22(33-35)34-41(3,38)39)36-23(17(30)8-11-6-12(28)9-13(29)7-11)31-21-14(25(36)37)10-16(27)24(32-21)40-2;3-2(4,5)1(6)7/h4-7,9-10,17H,8,30H2,1-3H3,(H,33,34);(H,6,7)
InChIKeyAFAOXSZPUOXLFL-UHFFFAOYSA-N
MW738.48 g/mol
LogP4.51
Rot. Bonds7

About 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

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 (PubChem CID 166729261) has the molecular formula C27H22Cl2F5N7O6S and a molecular weight of 738.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID166729261
Molecular FormulaC27H22Cl2F5N7O6S
Molecular Weight738.48 g/mol
Exact Mass737.06
IUPAC NameN-[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
SMILESCOc1nc2nc(C(N)Cc3cc(F)cc(F)c3)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c(=O)c2cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C25H21Cl2F2N7O4S.C2HF3O2/c1-35-20-18(5-4-15(26)19(20)22(33-35)34-41(3,38)39)36-23(17(30)8-11-6-12(28)9-13(29)7-11)31-21-14(25(36)37)10-16(27)24(32-21)40-2;3-2(4,5)1(6)7/h4-7,9-10,17H,8,30H2,1-3H3,(H,33,34);(H,6,7)
InChIKeyAFAOXSZPUOXLFL-UHFFFAOYSA-N
XLogP4.51
TPSA184.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.48
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-fluoro-7-methyl-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 135372666
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-4-oxo-7-[4-(trifluoromethyl)pyrimidin-2-yl]quinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide
CID 155285256
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
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-[(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-[5-amino-2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-4-chloro-1-methylindazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 131732937
N-[7-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-6-chloro-5-fluoro-4-oxoquinazolin-3-yl]-4-chloro-1-methylindazol-3-yl]methanesulfinamide
CID 142466198
[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
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
tert-butyl N-[(1S)-1-[3-[4-chloro-1-methyl-3-[(2-methylsulfonylacetyl)amino]indazol-7-yl]-4-oxo-7-(2,2,3,3,3-pentafluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 166525601
N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxo-7-(3,3,3-trifluoropropoxy)pyrido[2,3-d]pyrimidin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 155427958
N-[(1S)-1-[7-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-4-oxopyrido[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 154628935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc2nc(C(N)Cc3cc(F)cc(F)c3)n(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c(=O)c2cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AFAOXSZPUOXLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2N7O4S.C2HF3O2/c1-35-20-18(5-4-15(26)19(20)22(33-35)34-41(3,38)39)36-23(17(30)8-11-6-12(28)9-13(29)7-11)31-21-14(25(36)37)10-16(27)24(32-21)40-2;3-2(4,5)1(6)7/h4-7,9-10,17H,8,30H2,1-3H3,(H,33,34);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 738.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166729261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).