7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide

C28H37FN4O3 — CID 176931734

IUPAC7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCCCN(C)C(=O)c1cc2c(F)c([C@@H]3CCCN(C(=O)CCn4cccn4)C3)cc(C(C)CC)c2o1
InChIInChI=1S/C28H37FN4O3/c1-5-12-31(4)28(35)24-17-23-26(29)22(16-21(19(3)6-2)27(23)36-24)20-9-7-13-32(18-20)25(34)10-15-33-14-8-11-30-33/h8,11,14,16-17,19-20H,5-7,9-10,12-13,15,18H2,1-4H3/t19?,20-/m1/s1
InChIKeyDMWYFVSJGNICNH-GFOWMXPYSA-N
MW496.63 g/mol
LogP5.56
Rot. Bonds9

About 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide

7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 176931734) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
PubChem CID176931734
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCCCN(C)C(=O)c1cc2c(F)c([C@@H]3CCCN(C(=O)CCn4cccn4)C3)cc(C(C)CC)c2o1
InChIInChI=1S/C28H37FN4O3/c1-5-12-31(4)28(35)24-17-23-26(29)22(16-21(19(3)6-2)27(23)36-24)20-9-7-13-32(18-20)25(34)10-15-33-14-8-11-30-33/h8,11,14,16-17,19-20H,5-7,9-10,12-13,15,18H2,1-4H3/t19?,20-/m1/s1
InChIKeyDMWYFVSJGNICNH-GFOWMXPYSA-N
XLogP5.56
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide with MolForge

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Launch Full Analysis

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
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
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
7-fluoro-3-methyl-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide
CID 24816960
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
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylfuran-2-carboxamide
CID 31852227

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide (CID 176931734) is 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide is CCCN(C)C(=O)c1cc2c(F)c([C@@H]3CCCN(C(=O)CCn4cccn4)C3)cc(C(C)CC)c2o1.
What is the InChIKey of 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DMWYFVSJGNICNH-GFOWMXPYSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-5-12-31(4)28(35)24-17-23-26(29)22(16-21(19(3)6-2)27(23)36-24)20-9-7-13-32(18-20)25(34)10-15-33-14-8-11-30-33/h8,11,14,16-17,19-20H,5-7,9-10,12-13,15,18H2,1-4H3/t19?,20-/m1/s1.
What are the key properties of 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide?
7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-4-fluoro-N-methyl-N-propyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176931734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).