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

C20H24F5N5O2 — CID 11952732

IUPAC1-[(2S)-2-amino-4-[2-cyclopropyl-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(C3CC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C20H24F5N5O2/c21-19(22)5-3-15(31)30(10-19)8-12(26)7-16(32)29-6-4-13-14(9-29)27-18(11-1-2-11)28-17(13)20(23,24)25/h11-12H,1-10,26H2/t12-/m0/s1
InChIKeyFQNGWGMQGRVFBF-LBPRGKRZSA-N
MW461.44 g/mol
LogP2.23
Rot. Bonds5

About 1-[(2S)-2-amino-4-[2-cyclopropyl-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-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (PubChem CID 11952732) has the molecular formula C20H24F5N5O2 and a molecular weight of 461.44 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-[2-cyclopropyl-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-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
PubChem CID11952732
Molecular FormulaC20H24F5N5O2
Molecular Weight461.44 g/mol
Exact Mass461.19
IUPAC Name1-[(2S)-2-amino-4-[2-cyclopropyl-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(C3CC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C20H24F5N5O2/c21-19(22)5-3-15(31)30(10-19)8-12(26)7-16(32)29-6-4-13-14(9-29)27-18(11-1-2-11)28-17(13)20(23,24)25/h11-12H,1-10,26H2/t12-/m0/s1
InChIKeyFQNGWGMQGRVFBF-LBPRGKRZSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-amino-4-[2-cyclopropyl-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-[2-cyclopropyl-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-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (CID 11952732) is 1-[(2S)-2-amino-4-[2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-[2-cyclopropyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?
The InChIKey is FQNGWGMQGRVFBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F5N5O2/c21-19(22)5-3-15(31)30(10-19)8-12(26)7-16(32)29-6-4-13-14(9-29)27-18(11-1-2-11)28-17(13)20(23,24)25/h11-12H,1-10,26H2/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-[2-cyclopropyl-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-cyclopropyl-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 461.44 g/mol, XLogP of 2.23, 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-cyclopropyl-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 11952732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).