5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

C20H14ClF5N6O2 — CID 19468086

IUPAC5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1
InChIInChI=1S/C20H14ClF5N6O2/c21-13-5-11(22)2-1-10(13)7-31-9-27-20(30-31)28-19(33)16-4-3-12(34-16)8-32-15(18(25)26)6-14(29-32)17(23)24/h1-6,9,17-18H,7-8H2,(H,28,30,33)
InChIKeyGIYSLVPJJILUIF-UHFFFAOYSA-N
MW500.82 g/mol
LogP5.08
Rot. Bonds8

About 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19468086) has the molecular formula C20H14ClF5N6O2 and a molecular weight of 500.82 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID19468086
Molecular FormulaC20H14ClF5N6O2
Molecular Weight500.82 g/mol
Exact Mass500.08
IUPAC Name5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1
InChIInChI=1S/C20H14ClF5N6O2/c21-13-5-11(22)2-1-10(13)7-31-9-27-20(30-31)28-19(33)16-4-3-12(34-16)8-32-15(18(25)26)6-14(29-32)17(23)24/h1-6,9,17-18H,7-8H2,(H,28,30,33)
InChIKeyGIYSLVPJJILUIF-UHFFFAOYSA-N
XLogP5.08
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.82
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19468072
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19468092
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19468085
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463364
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453287
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448653
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19467889
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 19467906
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19458998
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19453022
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461476
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19468086) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1.
What is the InChIKey of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is GIYSLVPJJILUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N6O2/c21-13-5-11(22)2-1-10(13)7-31-9-27-20(30-31)28-19(33)16-4-3-12(34-16)8-32-15(18(25)26)6-14(29-32)17(23)24/h1-6,9,17-18H,7-8H2,(H,28,30,33).
What are the key properties of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 500.82 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19468086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).