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

C32H26F3N5O2 — CID 118366033

IUPACN-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C32H26F3N5O2/c1-36-30(41)15-14-28-20-29(23-4-2-21(3-5-23)22-6-8-25(9-7-22)32(33,34)35)39-40(28)27-12-10-26(11-13-27)38-31(42)24-16-18-37-19-17-24/h2-13,16-20H,14-15H2,1H3,(H,36,41)(H,38,42)
InChIKeyXGKLGWRJYHBVHR-UHFFFAOYSA-N
MW569.59 g/mol
LogP6.55
Rot. Bonds8

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

N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (PubChem CID 118366033) has the molecular formula C32H26F3N5O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
PubChem CID118366033
Molecular FormulaC32H26F3N5O2
Molecular Weight569.59 g/mol
Exact Mass569.20
IUPAC NameN-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C32H26F3N5O2/c1-36-30(41)15-14-28-20-29(23-4-2-21(3-5-23)22-6-8-25(9-7-22)32(33,34)35)39-40(28)27-12-10-26(11-13-27)38-31(42)24-16-18-37-19-17-24/h2-13,16-20H,14-15H2,1H3,(H,36,41)(H,38,42)
InChIKeyXGKLGWRJYHBVHR-UHFFFAOYSA-N
XLogP6.55
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide (CID 118366033) is N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(NC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is XGKLGWRJYHBVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5O2/c1-36-30(41)15-14-28-20-29(23-4-2-21(3-5-23)22-6-8-25(9-7-22)32(33,34)35)39-40(28)27-12-10-26(11-13-27)38-31(42)24-16-18-37-19-17-24/h2-13,16-20H,14-15H2,1H3,(H,36,41)(H,38,42).
What are the key properties of N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide?
N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 118366033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).