(4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide

C22H16F4N4O2 — CID 67276541

IUPAC(4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
SMILESO=C1C[C@@H](c2ccc(F)cc2)C(C(=O)Nc2cc(-c3ccn[nH]3)ccc2C(F)(F)F)=CN1
InChIInChI=1S/C22H16F4N4O2/c23-14-4-1-12(2-5-14)15-10-20(31)27-11-16(15)21(32)29-19-9-13(18-7-8-28-30-18)3-6-17(19)22(24,25)26/h1-9,11,15H,10H2,(H,27,31)(H,28,30)(H,29,32)/t15-/m0/s1
InChIKeyLAAVHDANLNWLQZ-HNNXBMFYSA-N
MW444.39 g/mol
LogP4.36
Rot. Bonds4

About (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide

(4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide (PubChem CID 67276541) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
PubChem CID67276541
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name(4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide
SMILESO=C1C[C@@H](c2ccc(F)cc2)C(C(=O)Nc2cc(-c3ccn[nH]3)ccc2C(F)(F)F)=CN1
InChIInChI=1S/C22H16F4N4O2/c23-14-4-1-12(2-5-14)15-10-20(31)27-11-16(15)21(32)29-19-9-13(18-7-8-28-30-18)3-6-17(19)22(24,25)26/h1-9,11,15H,10H2,(H,27,31)(H,28,30)(H,29,32)/t15-/m0/s1
InChIKeyLAAVHDANLNWLQZ-HNNXBMFYSA-N
XLogP4.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide?
The IUPAC name of (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide (CID 67276541) is (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide is O=C1C[C@@H](c2ccc(F)cc2)C(C(=O)Nc2cc(-c3ccn[nH]3)ccc2C(F)(F)F)=CN1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide?
The InChIKey is LAAVHDANLNWLQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c23-14-4-1-12(2-5-14)15-10-20(31)27-11-16(15)21(32)29-19-9-13(18-7-8-28-30-18)3-6-17(19)22(24,25)26/h1-9,11,15H,10H2,(H,27,31)(H,28,30)(H,29,32)/t15-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide?
(4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-2-oxo-N-[5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide is sourced from PubChem (CID 67276541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).