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

C21H23F5N6O2 — CID 11953056

IUPAC1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3ccc[nH]3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C21H23F5N6O2/c22-20(23)5-3-16(33)32(11-20)9-12(27)8-17(34)31-7-4-13-15(10-31)29-19(14-2-1-6-28-14)30-18(13)21(24,25)26/h1-2,6,12,28H,3-5,7-11,27H2/t12-/m0/s1
InChIKeyREZQBHOMWWVSRU-LBPRGKRZSA-N
MW486.45 g/mol
LogP2.35
Rot. Bonds5

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

1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one (PubChem CID 11953056) has the molecular formula C21H23F5N6O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
PubChem CID11953056
Molecular FormulaC21H23F5N6O2
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(-c3ccc[nH]3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C21H23F5N6O2/c22-20(23)5-3-16(33)32(11-20)9-12(27)8-17(34)31-7-4-13-15(10-31)29-19(14-2-1-6-28-14)30-18(13)21(24,25)26/h1-2,6,12,28H,3-5,7-11,27H2/t12-/m0/s1
InChIKeyREZQBHOMWWVSRU-LBPRGKRZSA-N
XLogP2.35
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one (CID 11953056) is 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one is N[C@@H](CC(=O)N1CCc2c(nc(-c3ccc[nH]3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one?
The InChIKey is REZQBHOMWWVSRU-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F5N6O2/c22-20(23)5-3-16(33)32(11-20)9-12(27)8-17(34)31-7-4-13-15(10-31)29-19(14-2-1-6-28-14)30-18(13)21(24,25)26/h1-2,6,12,28H,3-5,7-11,27H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one?
1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one has a molecular weight of 486.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 11953056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).