(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide

C24H27F3N4O2 — CID 118565799

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2N=C(c3cc(F)ccc3F)C[C@@]2(CO)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C24H27F3N4O2/c1-29-11-10-22(20(27)14-29)30(2)23(33)31-24(15-32,16-6-4-3-5-7-16)13-21(28-31)18-12-17(25)8-9-19(18)26/h3-9,12,20,22,32H,10-11,13-15H2,1-2H3/t20-,22?,24+/m0/s1
InChIKeyCGIFHVKAEKYIFL-BRGACJNDSA-N
MW460.50 g/mol
LogP3.36
Rot. Bonds4

About (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide (PubChem CID 118565799) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide
PubChem CID118565799
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2N=C(c3cc(F)ccc3F)C[C@@]2(CO)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C24H27F3N4O2/c1-29-11-10-22(20(27)14-29)30(2)23(33)31-24(15-32,16-6-4-3-5-7-16)13-21(28-31)18-12-17(25)8-9-19(18)26/h3-9,12,20,22,32H,10-11,13-15H2,1-2H3/t20-,22?,24+/m0/s1
InChIKeyCGIFHVKAEKYIFL-BRGACJNDSA-N
XLogP3.36
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide (CID 118565799) is (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide is CN1CCC(N(C)C(=O)N2N=C(c3cc(F)ccc3F)C[C@@]2(CO)c2ccccc2)[C@@H](F)C1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide?
The InChIKey is CGIFHVKAEKYIFL-BRGACJNDSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-29-11-10-22(20(27)14-29)30(2)23(33)31-24(15-32,16-6-4-3-5-7-16)13-21(28-31)18-12-17(25)8-9-19(18)26/h3-9,12,20,22,32H,10-11,13-15H2,1-2H3/t20-,22?,24+/m0/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-4H-pyrazole-1-carboxamide is sourced from PubChem (CID 118565799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).