9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile

C17H19F2N5O — CID 176544849

IUPAC9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C17H19F2N5O/c1-10-7-12(11(2)21)15-22-14(13(8-20)16(25)24(15)9-10)23-5-3-17(18,19)4-6-23/h7,9,11H,3-6,21H2,1-2H3/t11-/m1/s1
InChIKeyUGAXOPPLNVESTP-LLVKDONJSA-N
MW347.37 g/mol
LogP2.13
Rot. Bonds2

About 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile

9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile (PubChem CID 176544849) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
PubChem CID176544849
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C17H19F2N5O/c1-10-7-12(11(2)21)15-22-14(13(8-20)16(25)24(15)9-10)23-5-3-17(18,19)4-6-23/h7,9,11H,3-6,21H2,1-2H3/t11-/m1/s1
InChIKeyUGAXOPPLNVESTP-LLVKDONJSA-N
XLogP2.13
TPSA87.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile (CID 176544849) is 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile is Cc1cc([C@@H](C)N)c2nc(N3CCC(F)(F)CC3)c(C#N)c(=O)n2c1.
What is the InChIKey of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
The InChIKey is UGAXOPPLNVESTP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19F2N5O/c1-10-7-12(11(2)21)15-22-14(13(8-20)16(25)24(15)9-10)23-5-3-17(18,19)4-6-23/h7,9,11H,3-6,21H2,1-2H3/t11-/m1/s1.
What are the key properties of 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile?
9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-aminoethyl]-2-(4,4-difluoropiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 176544849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).