2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide

C33H30F3N5O2 — CID 123878143

IUPAC2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(C2=CCC(c3ccc(C(F)(F)F)cc3)C=C2)n(-c2ccc(NC(=O)c3ccnc(C)c3)cc2)n1
InChIInChI=1S/C33H30F3N5O2/c1-21-19-25(17-18-38-21)32(43)39-27-11-14-29(15-12-27)41-30(20-28(40-41)13-16-31(42)37-2)24-5-3-22(4-6-24)23-7-9-26(10-8-23)33(34,35)36/h3,5-12,14-15,17-20,22H,4,13,16H2,1-2H3,(H,37,42)(H,39,43)
InChIKeyQCLDLTPVOUDGHP-UHFFFAOYSA-N
MW585.63 g/mol
LogP6.65
Rot. Bonds8

About 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide

2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 123878143) has the molecular formula C33H30F3N5O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
PubChem CID123878143
Molecular FormulaC33H30F3N5O2
Molecular Weight585.63 g/mol
Exact Mass585.24
IUPAC Name2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(C2=CCC(c3ccc(C(F)(F)F)cc3)C=C2)n(-c2ccc(NC(=O)c3ccnc(C)c3)cc2)n1
InChIInChI=1S/C33H30F3N5O2/c1-21-19-25(17-18-38-21)32(43)39-27-11-14-29(15-12-27)41-30(20-28(40-41)13-16-31(42)37-2)24-5-3-22(4-6-24)23-7-9-26(10-8-23)33(34,35)36/h3,5-12,14-15,17-20,22H,4,13,16H2,1-2H3,(H,37,42)(H,39,43)
InChIKeyQCLDLTPVOUDGHP-UHFFFAOYSA-N
XLogP6.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (CID 123878143) is 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is CNC(=O)CCc1cc(C2=CCC(c3ccc(C(F)(F)F)cc3)C=C2)n(-c2ccc(NC(=O)c3ccnc(C)c3)cc2)n1.
What is the InChIKey of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is QCLDLTPVOUDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O2/c1-21-19-25(17-18-38-21)32(43)39-27-11-14-29(15-12-27)41-30(20-28(40-41)13-16-31(42)37-2)24-5-3-22(4-6-24)23-7-9-26(10-8-23)33(34,35)36/h3,5-12,14-15,17-20,22H,4,13,16H2,1-2H3,(H,37,42)(H,39,43).
What are the key properties of 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 123878143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).