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

C16H13ClF4N4O2S — CID 19413948

IUPAC5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide
SMILESCc1nc(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)sc1C
InChIInChI=1S/C16H13ClF4N4O2S/c1-6-7(2)28-16(22-6)23-15(26)9-4-3-8(27-9)5-25-12(14(20)21)10(17)11(24-25)13(18)19/h3-4,13-14H,5H2,1-2H3,(H,22,23,26)
InChIKeyBQCFNJKBIVWMPN-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.38
Rot. Bonds6

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

5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide (PubChem CID 19413948) has the molecular formula C16H13ClF4N4O2S and a molecular weight of 436.82 g/mol. Its IUPAC name is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide
PubChem CID19413948
Molecular FormulaC16H13ClF4N4O2S
Molecular Weight436.82 g/mol
Exact Mass436.04
IUPAC Name5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide
SMILESCc1nc(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)sc1C
InChIInChI=1S/C16H13ClF4N4O2S/c1-6-7(2)28-16(22-6)23-15(26)9-4-3-8(27-9)5-25-12(14(20)21)10(17)11(24-25)13(18)19/h3-4,13-14H,5H2,1-2H3,(H,22,23,26)
InChIKeyBQCFNJKBIVWMPN-UHFFFAOYSA-N
XLogP5.38
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide (CID 19413948) is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide is Cc1nc(NC(=O)c2ccc(Cn3nc(C(F)F)c(Cl)c3C(F)F)o2)sc1C.
What is the InChIKey of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide?
The InChIKey is BQCFNJKBIVWMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N4O2S/c1-6-7(2)28-16(22-6)23-15(26)9-4-3-8(27-9)5-25-12(14(20)21)10(17)11(24-25)13(18)19/h3-4,13-14H,5H2,1-2H3,(H,22,23,26).
What are the key properties of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide?
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide has a molecular weight of 436.82 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 19413948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).