1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one

C22H24F4N6O3 — CID 59550100

IUPAC1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)C1O
InChIInChI=1S/C22H24F4N6O3/c23-15-1-2-17(33)32(21(15)35)10-13(27)9-18(34)31-8-5-14-16(11-31)29-20(12-3-6-28-7-4-12)30-19(14)22(24,25)26/h3-4,6-7,13,15,21,35H,1-2,5,8-11,27H2/t13-,15?,21?/m0/s1
InChIKeyRLDBEXDQWHAZSW-PCODGMICSA-N
MW496.47 g/mol
LogP1.44
Rot. Bonds5

About 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one

1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one (PubChem CID 59550100) has the molecular formula C22H24F4N6O3 and a molecular weight of 496.47 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
PubChem CID59550100
Molecular FormulaC22H24F4N6O3
Molecular Weight496.47 g/mol
Exact Mass496.18
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)C1O
InChIInChI=1S/C22H24F4N6O3/c23-15-1-2-17(33)32(21(15)35)10-13(27)9-18(34)31-8-5-14-16(11-31)29-20(12-3-6-28-7-4-12)30-19(14)22(24,25)26/h3-4,6-7,13,15,21,35H,1-2,5,8-11,27H2/t13-,15?,21?/m0/s1
InChIKeyRLDBEXDQWHAZSW-PCODGMICSA-N
XLogP1.44
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126288
(6R)-1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126289
(6R)-1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126344
oxan-4-yl-[(3S)-3-[[6-[5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 56650541
N-(4-(4-(2-(tert-Butyl)-6-methylpyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671060
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-(5-(trifluoromethyl)pyridin-2-yl)piperidine-4-carboxamide
CID 73671215
US10196391, Example 107
CID 121455942
(2R)-2-amino-3-[4-(dimethylamino)-2-(4-pyridinyl)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-3-oxo-1-propanol trifluoroacetate (salt)
CID 56905263
(4aS*,8aR*)-6-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56909145
1-[(3S)-3-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 95206747
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)pyridin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
CID 10457729
(5R)-1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
CID 11952967

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one (CID 59550100) is 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one is N[C@@H](CC(=O)N1CCc2c(nc(-c3ccncc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)C1O.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The InChIKey is RLDBEXDQWHAZSW-PCODGMICSA-N. The full InChI is InChI=1S/C22H24F4N6O3/c23-15-1-2-17(33)32(21(15)35)10-13(27)9-18(34)31-8-5-14-16(11-31)29-20(12-3-6-28-7-4-12)30-19(14)22(24,25)26/h3-4,6-7,13,15,21,35H,1-2,5,8-11,27H2/t13-,15?,21?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one has a molecular weight of 496.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[2-pyridin-4-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one is sourced from PubChem (CID 59550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).