N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C20H13ClF4N4O — CID 162444847

IUPACN-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(Cl)cc12)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H13ClF4N4O/c21-15-5-14-17(6-16(15)22)26-8-18(14)28-19(30)12-7-27-29(10-12)9-11-1-3-13(4-2-11)20(23,24)25/h1-8,10,26H,9H2,(H,28,30)
InChIKeyXYLXKMWIKWZDIK-UHFFFAOYSA-N
MW436.80 g/mol
LogP5.48
Rot. Bonds4

About N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 162444847) has the molecular formula C20H13ClF4N4O and a molecular weight of 436.80 g/mol. Its IUPAC name is N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID162444847
Molecular FormulaC20H13ClF4N4O
Molecular Weight436.80 g/mol
Exact Mass436.07
IUPAC NameN-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(Cl)cc12)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H13ClF4N4O/c21-15-5-14-17(6-16(15)22)26-8-18(14)28-19(30)12-7-27-29(10-12)9-11-1-3-13(4-2-11)20(23,24)25/h1-8,10,26H,9H2,(H,28,30)
InChIKeyXYLXKMWIKWZDIK-UHFFFAOYSA-N
XLogP5.48
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.80
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 162444847) is N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(Nc1c[nH]c2cc(F)c(Cl)cc12)c1cnn(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is XYLXKMWIKWZDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N4O/c21-15-5-14-17(6-16(15)22)26-8-18(14)28-19(30)12-7-27-29(10-12)9-11-1-3-13(4-2-11)20(23,24)25/h1-8,10,26H,9H2,(H,28,30).
What are the key properties of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 436.80 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162444847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).