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

C22H28F5N5O2 — CID 11952870

IUPAC1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(C3CCCC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C22H28F5N5O2/c23-21(24)7-5-17(33)32(12-21)10-14(28)9-18(34)31-8-6-15-16(11-31)29-20(13-3-1-2-4-13)30-19(15)22(25,26)27/h13-14H,1-12,28H2/t14-/m0/s1
InChIKeyXGMOABCUGHJISU-AWEZNQCLSA-N
MW489.49 g/mol
LogP3.01
Rot. Bonds5

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

1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (PubChem CID 11952870) has the molecular formula C22H28F5N5O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
PubChem CID11952870
Molecular FormulaC22H28F5N5O2
Molecular Weight489.49 g/mol
Exact Mass489.22
IUPAC Name1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(nc(C3CCCC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C22H28F5N5O2/c23-21(24)7-5-17(33)32(12-21)10-14(28)9-18(34)31-8-6-15-16(11-31)29-20(13-3-1-2-4-13)30-19(15)22(25,26)27/h13-14H,1-12,28H2/t14-/m0/s1
InChIKeyXGMOABCUGHJISU-AWEZNQCLSA-N
XLogP3.01
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Gemigliptin
CID 11953153
LC-15-0636
CID 42635875
1-[(2S)-2-amino-4-[2-cyclobutyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126186
1-[(2S)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5-fluoro-6-hydroxypiperidin-2-one
CID 44126187
Unii-Q2T6S838TV
CID 44126237
1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126238
1-[(2S)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126239
(6S)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126292
(6R)-1-[(2S)-2-amino-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 44126341
1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
CID 59550098
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3,3-difluoropiperidine-2,6-dione
CID 44126345
N-{1-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 56871379

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (CID 11952870) is 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one is N[C@@H](CC(=O)N1CCc2c(nc(C3CCCC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?
The InChIKey is XGMOABCUGHJISU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28F5N5O2/c23-21(24)7-5-17(33)32(12-21)10-14(28)9-18(34)31-8-6-15-16(11-31)29-20(13-3-1-2-4-13)30-19(15)22(25,26)27/h13-14H,1-12,28H2/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?
1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one has a molecular weight of 489.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 11952870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).