1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone

C24H25F4N5O4 — CID 164919118

IUPAC1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCN(C(=O)CO)CC1
InChIInChI=1S/C24H25F4N5O4/c1-13(14-4-3-5-16(19(14)25)24(26,27)28)31-20-15-10-17(22(37-2)32-21(15)30-12-29-20)23(36)6-8-33(9-7-23)18(35)11-34/h3-5,10,12-13,34,36H,6-9,11H2,1-2H3,(H,29,30,31,32)/t13-/m1/s1
InChIKeyLGDDAPYYOKMCHP-CYBMUJFWSA-N
MW523.49 g/mol
LogP3.17
Rot. Bonds6

About 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone (PubChem CID 164919118) has the molecular formula C24H25F4N5O4 and a molecular weight of 523.49 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
PubChem CID164919118
Molecular FormulaC24H25F4N5O4
Molecular Weight523.49 g/mol
Exact Mass523.18
IUPAC Name1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone
SMILESCOc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCN(C(=O)CO)CC1
InChIInChI=1S/C24H25F4N5O4/c1-13(14-4-3-5-16(19(14)25)24(26,27)28)31-20-15-10-17(22(37-2)32-21(15)30-12-29-20)23(36)6-8-33(9-7-23)18(35)11-34/h3-5,10,12-13,34,36H,6-9,11H2,1-2H3,(H,29,30,31,32)/t13-/m1/s1
InChIKeyLGDDAPYYOKMCHP-CYBMUJFWSA-N
XLogP3.17
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

2-hydroxy-1-[4-hydroxy-4-[7-methoxy-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]ethanone
CID 164919173
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 164918570
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]piperazin-1-yl]-2-hydroxyethanone
CID 164919235
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-(1-methylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919205
N-[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methoxypyrido[2,3-d]pyrimidin-4-amine
CID 164918342
6-(4-ethylpiperazin-1-yl)-7-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 164918291
N-[(1R)-1-[3-[difluoro-(1-propan-2-ylpiperidin-4-yl)methyl]-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164919329
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918152
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309
2-[3-[(1R)-1-[(6-bromo-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 172720657
1-[4-[4-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone (CID 164919118) is 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone is COc1nc2ncnc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCN(C(=O)CO)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
The InChIKey is LGDDAPYYOKMCHP-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H25F4N5O4/c1-13(14-4-3-5-16(19(14)25)24(26,27)28)31-20-15-10-17(22(37-2)32-21(15)30-12-29-20)23(36)6-8-33(9-7-23)18(35)11-34/h3-5,10,12-13,34,36H,6-9,11H2,1-2H3,(H,29,30,31,32)/t13-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone has a molecular weight of 523.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxypyrido[2,3-d]pyrimidin-6-yl]-4-hydroxypiperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 164919118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).