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

C26H33FN4O3 — CID 176931770

IUPAC7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N(C)C)oc12
InChIInChI=1S/C26H33FN4O3/c1-5-17(2)19-14-20(24(27)21-15-22(34-25(19)21)26(33)29(3)4)18-8-6-11-30(16-18)23(32)9-13-31-12-7-10-28-31/h7,10,12,14-15,17-18H,5-6,8-9,11,13,16H2,1-4H3/t17?,18-/m1/s1
InChIKeySDDVYEWCVSIRIU-QRWMCTBCSA-N
MW468.57 g/mol
LogP4.78
Rot. Bonds7

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

7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 176931770) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
PubChem CID176931770
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
SMILESCCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N(C)C)oc12
InChIInChI=1S/C26H33FN4O3/c1-5-17(2)19-14-20(24(27)21-15-22(34-25(19)21)26(33)29(3)4)18-8-6-11-30(16-18)23(32)9-13-31-12-7-10-28-31/h7,10,12,14-15,17-18H,5-6,8-9,11,13,16H2,1-4H3/t17?,18-/m1/s1
InChIKeySDDVYEWCVSIRIU-QRWMCTBCSA-N
XLogP4.78
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-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
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,N-dimethyl-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,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide (CID 176931770) is 7-butan-2-yl-4-fluoro-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide is CCC(C)c1cc([C@@H]2CCCN(C(=O)CCn3cccn3)C2)c(F)c2cc(C(=O)N(C)C)oc12.
What is the InChIKey of 7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is SDDVYEWCVSIRIU-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-5-17(2)19-14-20(24(27)21-15-22(34-25(19)21)26(33)29(3)4)18-8-6-11-30(16-18)23(32)9-13-31-12-7-10-28-31/h7,10,12,14-15,17-18H,5-6,8-9,11,13,16H2,1-4H3/t17?,18-/m1/s1.
What are the key properties of 7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide?
7-butan-2-yl-4-fluoro-N,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 4.78, 7 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,N-dimethyl-5-[(3S)-1-(3-pyrazol-1-ylpropanoyl)piperidin-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176931770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).