3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide

C32H25ClF3N5O2 — CID 118366008

IUPAC3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccncc3Cl)cc2)n1
InChIInChI=1S/C32H25ClF3N5O2/c1-37-30(42)15-12-25-18-29(22-4-2-20(3-5-22)21-6-8-23(9-7-21)32(34,35)36)41(40-25)26-13-10-24(11-14-26)39-31(43)27-16-17-38-19-28(27)33/h2-11,13-14,16-19H,12,15H2,1H3,(H,37,42)(H,39,43)
InChIKeyLXHQAERUDVDMIM-UHFFFAOYSA-N
MW604.03 g/mol
LogP7.20
Rot. Bonds8

About 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide

3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 118366008) has the molecular formula C32H25ClF3N5O2 and a molecular weight of 604.03 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
PubChem CID118366008
Molecular FormulaC32H25ClF3N5O2
Molecular Weight604.03 g/mol
Exact Mass603.16
IUPAC Name3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccncc3Cl)cc2)n1
InChIInChI=1S/C32H25ClF3N5O2/c1-37-30(42)15-12-25-18-29(22-4-2-20(3-5-22)21-6-8-23(9-7-21)32(34,35)36)41(40-25)26-13-10-24(11-14-26)39-31(43)27-16-17-38-19-28(27)33/h2-11,13-14,16-19H,12,15H2,1H3,(H,37,42)(H,39,43)
InChIKeyLXHQAERUDVDMIM-UHFFFAOYSA-N
XLogP7.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (CID 118366008) is 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3ccncc3Cl)cc2)n1.
What is the InChIKey of 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is LXHQAERUDVDMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3N5O2/c1-37-30(42)15-12-25-18-29(22-4-2-20(3-5-22)21-6-8-23(9-7-21)32(34,35)36)41(40-25)26-13-10-24(11-14-26)39-31(43)27-16-17-38-19-28(27)33/h2-11,13-14,16-19H,12,15H2,1H3,(H,37,42)(H,39,43).
What are the key properties of 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 604.03 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 118366008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).