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

C21H18F4N6O2 — CID 19468085

IUPAC5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C(F)F)cc4C(F)F)o3)n2)c1
InChIInChI=1S/C21H18F4N6O2/c1-12-3-2-4-13(7-12)9-30-11-26-21(29-30)27-20(32)17-6-5-14(33-17)10-31-16(19(24)25)8-15(28-31)18(22)23/h2-8,11,18-19H,9-10H2,1H3,(H,27,29,32)
InChIKeyXHHXBLNDPLDSQN-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.60
Rot. Bonds8

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

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19468085) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID19468085
Molecular FormulaC21H18F4N6O2
Molecular Weight462.41 g/mol
Exact Mass462.14
IUPAC Name5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C(F)F)cc4C(F)F)o3)n2)c1
InChIInChI=1S/C21H18F4N6O2/c1-12-3-2-4-13(7-12)9-30-11-26-21(29-30)27-20(32)17-6-5-14(33-17)10-31-16(19(24)25)8-15(28-31)18(22)23/h2-8,11,18-19H,9-10H2,1H3,(H,27,29,32)
InChIKeyXHHXBLNDPLDSQN-UHFFFAOYSA-N
XLogP4.60
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.60
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-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19468092
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19413883
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19467777
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
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461470
5,7-bis(difluoromethyl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449195
5-[(2-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19455098
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19468102
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415583
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19467889
methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449083
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]furan-2-carboxylic acid
CID 17024853

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19468085) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)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-[(3-methylphenyl)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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccc(Cn4nc(C(F)F)cc4C(F)F)o3)n2)c1.
What is the InChIKey of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is XHHXBLNDPLDSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c1-12-3-2-4-13(7-12)9-30-11-26-21(29-30)27-20(32)17-6-5-14(33-17)10-31-16(19(24)25)8-15(28-31)18(22)23/h2-8,11,18-19H,9-10H2,1H3,(H,27,29,32).
What are the key properties of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 462.41 g/mol, XLogP of 4.60, 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-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19468085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).