5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide

C19H11ClF6N4O3S — CID 19413916

IUPAC5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1
InChIInChI=1S/C19H11ClF6N4O3S/c20-12-13(15(21)22)29-30(14(12)16(23)24)6-8-2-4-10(32-8)17(31)28-19-27-9-3-1-7(33-18(25)26)5-11(9)34-19/h1-5,15-16,18H,6H2,(H,27,28,31)
InChIKeyUDFJPKPIXRHPQV-UHFFFAOYSA-N
MW524.83 g/mol
LogP6.52
Rot. Bonds8

About 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide

5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 19413916) has the molecular formula C19H11ClF6N4O3S and a molecular weight of 524.83 g/mol. Its IUPAC name is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
PubChem CID19413916
Molecular FormulaC19H11ClF6N4O3S
Molecular Weight524.83 g/mol
Exact Mass524.01
IUPAC Name5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1
InChIInChI=1S/C19H11ClF6N4O3S/c20-12-13(15(21)22)29-30(14(12)16(23)24)6-8-2-4-10(32-8)17(31)28-19-27-9-3-1-7(33-18(25)26)5-11(9)34-19/h1-5,15-16,18H,6H2,(H,27,28,31)
InChIKeyUDFJPKPIXRHPQV-UHFFFAOYSA-N
XLogP6.52
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 19413916) is 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccc(Cn2nc(C(F)F)c(Cl)c2C(F)F)o1.
What is the InChIKey of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is UDFJPKPIXRHPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF6N4O3S/c20-12-13(15(21)22)29-30(14(12)16(23)24)6-8-2-4-10(32-8)17(31)28-19-27-9-3-1-7(33-18(25)26)5-11(9)34-19/h1-5,15-16,18H,6H2,(H,27,28,31).
What are the key properties of 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 524.83 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 19413916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).