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

C21H13ClF6N4O — CID 162444827

IUPACN-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(Cl)cc12)c1cc(Cc2ccc(C(F)(F)F)cc2)n(C(F)F)n1
InChIInChI=1S/C21H13ClF6N4O/c22-14-7-13-16(8-15(14)23)29-9-18(13)30-19(33)17-6-12(32(31-17)20(24)25)5-10-1-3-11(4-2-10)21(26,27)28/h1-4,6-9,20,29H,5H2,(H,30,33)
InChIKeyLBHICOZVNNXNMQ-UHFFFAOYSA-N
MW486.80 g/mol
LogP6.41
Rot. Bonds5

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

N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 162444827) has the molecular formula C21H13ClF6N4O and a molecular weight of 486.80 g/mol. Its IUPAC name is N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID162444827
Molecular FormulaC21H13ClF6N4O
Molecular Weight486.80 g/mol
Exact Mass486.07
IUPAC NameN-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(Cl)cc12)c1cc(Cc2ccc(C(F)(F)F)cc2)n(C(F)F)n1
InChIInChI=1S/C21H13ClF6N4O/c22-14-7-13-16(8-15(14)23)29-9-18(13)30-19(33)17-6-12(32(31-17)20(24)25)5-10-1-3-11(4-2-10)21(26,27)28/h1-4,6-9,20,29H,5H2,(H,30,33)
InChIKeyLBHICOZVNNXNMQ-UHFFFAOYSA-N
XLogP6.41
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.80
LogP ≤ 56.41
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-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 162444827) is N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is O=C(Nc1c[nH]c2cc(F)c(Cl)cc12)c1cc(Cc2ccc(C(F)(F)F)cc2)n(C(F)F)n1.
What is the InChIKey of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is LBHICOZVNNXNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF6N4O/c22-14-7-13-16(8-15(14)23)29-9-18(13)30-19(33)17-6-12(32(31-17)20(24)25)5-10-1-3-11(4-2-10)21(26,27)28/h1-4,6-9,20,29H,5H2,(H,30,33).
What are the key properties of N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
N-(5-chloro-6-fluoro-1H-indol-3-yl)-1-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 486.80 g/mol, XLogP of 6.41, 5 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-(difluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 162444827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).