N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide

C26H20F3N3O2S — CID 118024515

IUPACN-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)N(Cc2sc3ccccc3c2-c2coc3ccccc23)C2CC2)c1F
InChIInChI=1S/C26H20F3N3O2S/c1-31-25(29)22(23(30-31)24(27)28)26(33)32(14-10-11-14)12-20-21(16-7-3-5-9-19(16)35-20)17-13-34-18-8-4-2-6-15(17)18/h2-9,13-14,24H,10-12H2,1H3
InChIKeyKROGJMWVABHCKN-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.93
Rot. Bonds6

About N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide

N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (PubChem CID 118024515) has the molecular formula C26H20F3N3O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
PubChem CID118024515
Molecular FormulaC26H20F3N3O2S
Molecular Weight495.53 g/mol
Exact Mass495.12
IUPAC NameN-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C(F)F)c(C(=O)N(Cc2sc3ccccc3c2-c2coc3ccccc23)C2CC2)c1F
InChIInChI=1S/C26H20F3N3O2S/c1-31-25(29)22(23(30-31)24(27)28)26(33)32(14-10-11-14)12-20-21(16-7-3-5-9-19(16)35-20)17-13-34-18-8-4-2-6-15(17)18/h2-9,13-14,24H,10-12H2,1H3
InChIKeyKROGJMWVABHCKN-UHFFFAOYSA-N
XLogP6.93
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide (CID 118024515) is N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is Cn1nc(C(F)F)c(C(=O)N(Cc2sc3ccccc3c2-c2coc3ccccc23)C2CC2)c1F.
What is the InChIKey of N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
The InChIKey is KROGJMWVABHCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2S/c1-31-25(29)22(23(30-31)24(27)28)26(33)32(14-10-11-14)12-20-21(16-7-3-5-9-19(16)35-20)17-13-34-18-8-4-2-6-15(17)18/h2-9,13-14,24H,10-12H2,1H3.
What are the key properties of N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide?
N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-benzofuran-3-yl)-1-benzothiophen-2-yl]methyl]-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118024515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).