4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide

C25H19ClF4N6O2 — CID 90326726

IUPAC4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide
SMILESCCn1cc(-c2c(F)ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2Cl)c(-c2ccnc(C(N)=O)c2)n1
InChIInChI=1S/C25H19ClF4N6O2/c1-2-36-12-16(22(35-36)13-9-10-32-19(11-13)23(31)37)20-17(27)7-8-18(21(20)26)34-24(38)33-15-5-3-14(4-6-15)25(28,29)30/h3-12H,2H2,1H3,(H2,31,37)(H2,33,34,38)
InChIKeyLCNMLJWCGRYENY-UHFFFAOYSA-N
MW546.91 g/mol
LogP6.19
Rot. Bonds6

About 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide

4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 90326726) has the molecular formula C25H19ClF4N6O2 and a molecular weight of 546.91 g/mol. Its IUPAC name is 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide
PubChem CID90326726
Molecular FormulaC25H19ClF4N6O2
Molecular Weight546.91 g/mol
Exact Mass546.12
IUPAC Name4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide
SMILESCCn1cc(-c2c(F)ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2Cl)c(-c2ccnc(C(N)=O)c2)n1
InChIInChI=1S/C25H19ClF4N6O2/c1-2-36-12-16(22(35-36)13-9-10-32-19(11-13)23(31)37)20-17(27)7-8-18(21(20)26)34-24(38)33-15-5-3-14(4-6-15)25(28,29)30/h3-12H,2H2,1H3,(H2,31,37)(H2,33,34,38)
InChIKeyLCNMLJWCGRYENY-UHFFFAOYSA-N
XLogP6.19
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide (CID 90326726) is 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide is CCn1cc(-c2c(F)ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2Cl)c(-c2ccnc(C(N)=O)c2)n1.
What is the InChIKey of 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide?
The InChIKey is LCNMLJWCGRYENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N6O2/c1-2-36-12-16(22(35-36)13-9-10-32-19(11-13)23(31)37)20-17(27)7-8-18(21(20)26)34-24(38)33-15-5-3-14(4-6-15)25(28,29)30/h3-12H,2H2,1H3,(H2,31,37)(H2,33,34,38).
What are the key properties of 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide?
4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 546.91 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-6-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1-ethylpyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 90326726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).