1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one

C23H29F2N7O — CID 162729932

IUPAC1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one
SMILESCCCc1cnc(=O)n(Cc2c(-c3ncc(N4CCCC(F)(F)C4)c(CC)n3)cnn2C)c1
InChIInChI=1S/C23H29F2N7O/c1-4-7-16-10-27-22(33)32(13-16)14-20-17(11-28-30(20)3)21-26-12-19(18(5-2)29-21)31-9-6-8-23(24,25)15-31/h10-13H,4-9,14-15H2,1-3H3
InChIKeyORUGQBJXVFMPNM-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.23
Rot. Bonds7

About 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one

1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one (PubChem CID 162729932) has the molecular formula C23H29F2N7O and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one
PubChem CID162729932
Molecular FormulaC23H29F2N7O
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC Name1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one
SMILESCCCc1cnc(=O)n(Cc2c(-c3ncc(N4CCCC(F)(F)C4)c(CC)n3)cnn2C)c1
InChIInChI=1S/C23H29F2N7O/c1-4-7-16-10-27-22(33)32(13-16)14-20-17(11-28-30(20)3)21-26-12-19(18(5-2)29-21)31-9-6-8-23(24,25)15-31/h10-13H,4-9,14-15H2,1-3H3
InChIKeyORUGQBJXVFMPNM-UHFFFAOYSA-N
XLogP3.23
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
The IUPAC name of 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one (CID 162729932) is 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one.
What is the SMILES notation for 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
The canonical SMILES for 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one is CCCc1cnc(=O)n(Cc2c(-c3ncc(N4CCCC(F)(F)C4)c(CC)n3)cnn2C)c1.
What is the InChIKey of 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
The InChIKey is ORUGQBJXVFMPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O/c1-4-7-16-10-27-22(33)32(13-16)14-20-17(11-28-30(20)3)21-26-12-19(18(5-2)29-21)31-9-6-8-23(24,25)15-31/h10-13H,4-9,14-15H2,1-3H3.
What are the key properties of 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one has a molecular weight of 457.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one is sourced from PubChem (CID 162729932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).