N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide

C24H19ClF3N5O2 — CID 170596382

IUPACN-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCN=C3C(F)(F)F)cc2)cc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H19ClF3N5O2/c1-33-20(31-22(34)16-5-2-3-7-18(16)25)13-19(32-33)14-8-10-15(11-9-14)30-23(35)17-6-4-12-29-21(17)24(26,27)28/h2-3,5-11,13H,4,12H2,1H3,(H,30,35)(H,31,34)
InChIKeyPHDJMNCXVAMATJ-UHFFFAOYSA-N
MW501.90 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide

N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide (PubChem CID 170596382) has the molecular formula C24H19ClF3N5O2 and a molecular weight of 501.90 g/mol. Its IUPAC name is N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
PubChem CID170596382
Molecular FormulaC24H19ClF3N5O2
Molecular Weight501.90 g/mol
Exact Mass501.12
IUPAC NameN-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCN=C3C(F)(F)F)cc2)cc1NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H19ClF3N5O2/c1-33-20(31-22(34)16-5-2-3-7-18(16)25)13-19(32-33)14-8-10-15(11-9-14)30-23(35)17-6-4-12-29-21(17)24(26,27)28/h2-3,5-11,13H,4,12H2,1H3,(H,30,35)(H,31,34)
InChIKeyPHDJMNCXVAMATJ-UHFFFAOYSA-N
XLogP5.26
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.90
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide (CID 170596382) is N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide is Cn1nc(-c2ccc(NC(=O)C3=CCCN=C3C(F)(F)F)cc2)cc1NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
The InChIKey is PHDJMNCXVAMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O2/c1-33-20(31-22(34)16-5-2-3-7-18(16)25)13-19(32-33)14-8-10-15(11-9-14)30-23(35)17-6-4-12-29-21(17)24(26,27)28/h2-3,5-11,13H,4,12H2,1H3,(H,30,35)(H,31,34).
What are the key properties of N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide?
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide has a molecular weight of 501.90 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 170596382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).