4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

C27H33FN4O3 — CID 176931565

IUPAC4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
SMILESCCCN(C)C(=O)c1cc2c(F)c(C3=CCCN(C(=O)CCn4cccn4)C3)cc(C(C)C)c2o1
InChIInChI=1S/C27H33FN4O3/c1-5-11-30(4)27(34)23-16-22-25(28)21(15-20(18(2)3)26(22)35-23)19-8-6-12-31(17-19)24(33)9-14-32-13-7-10-29-32/h7-8,10,13,15-16,18H,5-6,9,11-12,14,17H2,1-4H3
InChIKeyCTRSIJAHHDCZRR-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.08
Rot. Bonds8

About 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide

4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 176931565) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
PubChem CID176931565
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide
SMILESCCCN(C)C(=O)c1cc2c(F)c(C3=CCCN(C(=O)CCn4cccn4)C3)cc(C(C)C)c2o1
InChIInChI=1S/C27H33FN4O3/c1-5-11-30(4)27(34)23-16-22-25(28)21(15-20(18(2)3)26(22)35-23)19-8-6-12-31(17-19)24(33)9-14-32-13-7-10-29-32/h7-8,10,13,15-16,18H,5-6,9,11-12,14,17H2,1-4H3
InChIKeyCTRSIJAHHDCZRR-UHFFFAOYSA-N
XLogP5.08
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N'-[(2-hydroxy-1-naphthyl)methylene]-5-(1H-pyrazol-1-ylmethyl)-2-furohydrazide
CID 135401433
(3-methyl-1-benzofuran-2-yl)(4-methyl-1H-pyrazol-1-yl)methanone
CID 1246317
N'-(4-isopropylbenzylidene)-5-(1H-pyrazol-1-ylmethyl)-2-furohydrazide
CID 5412129
3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-propyl-1-benzofuran-2-carboxamide
CID 24793128
7-fluoro-N,3-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
CID 24794222
(R)-N-(3-(5-(1-cyclohexyl-2-(methylamino)-2-oxoethylcarbamoyl)furan-2-yl)benzyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 49865326
N,3-dimethyl-5-propyl-N-(1H-pyrazol-5-ylmethyl)-1-benzofuran-2-carboxamide
CID 24791262
7-chloro-N,3,5-trimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
CID 24792956
3-methyl-N-(2-oxolanylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-2-benzofurancarboxamide
CID 24817051
3,5-dimethyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide
CID 24818957
[5-(2,4-Difluorophenyl)furan-2-yl]-pyrazol-1-ylmethanone
CID 56834430
[5-(4-Methoxyphenyl)furan-2-yl]-pyrazol-1-ylmethanone
CID 56834530

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide (CID 176931565) is 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is CCCN(C)C(=O)c1cc2c(F)c(C3=CCCN(C(=O)CCn4cccn4)C3)cc(C(C)C)c2o1.
What is the InChIKey of 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is CTRSIJAHHDCZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-5-11-30(4)27(34)23-16-22-25(28)21(15-20(18(2)3)26(22)35-23)19-8-6-12-31(17-19)24(33)9-14-32-13-7-10-29-32/h7-8,10,13,15-16,18H,5-6,9,11-12,14,17H2,1-4H3.
What are the key properties of 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide?
4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-7-propan-2-yl-N-propyl-5-[1-(3-pyrazol-1-ylpropanoyl)-3,6-dihydro-2H-pyridin-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176931565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).