5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide

C25H35FN6O2 — CID 58355537

IUPAC5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C3=NN=CC3)C2)nc2cc(F)ccc21
InChIInChI=1S/C25H35FN6O2/c1-17(2)16-32(20-12-18(14-27-15-20)21-8-9-28-30-21)25(33)24-29-22-13-19(26)6-7-23(22)31(24)10-4-5-11-34-3/h6-7,9,13,17-18,20,27H,4-5,8,10-12,14-16H2,1-3H3/t18-,20+/m1/s1
InChIKeyNLVRLPRKROXELR-QUCCMNQESA-N
MW470.59 g/mol
LogP3.51
Rot. Bonds10

About 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide

5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide (PubChem CID 58355537) has the molecular formula C25H35FN6O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide
PubChem CID58355537
Molecular FormulaC25H35FN6O2
Molecular Weight470.59 g/mol
Exact Mass470.28
IUPAC Name5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide
SMILESCOCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C3=NN=CC3)C2)nc2cc(F)ccc21
InChIInChI=1S/C25H35FN6O2/c1-17(2)16-32(20-12-18(14-27-15-20)21-8-9-28-30-21)25(33)24-29-22-13-19(26)6-7-23(22)31(24)10-4-5-11-34-3/h6-7,9,13,17-18,20,27H,4-5,8,10-12,14-16H2,1-3H3/t18-,20+/m1/s1
InChIKeyNLVRLPRKROXELR-QUCCMNQESA-N
XLogP3.51
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The IUPAC name of 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide (CID 58355537) is 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide is COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C3=NN=CC3)C2)nc2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
The InChIKey is NLVRLPRKROXELR-QUCCMNQESA-N. The full InChI is InChI=1S/C25H35FN6O2/c1-17(2)16-32(20-12-18(14-27-15-20)21-8-9-28-30-21)25(33)24-29-22-13-19(26)6-7-23(22)31(24)10-4-5-11-34-3/h6-7,9,13,17-18,20,27H,4-5,8,10-12,14-16H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide?
5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(4H-pyrazol-3-yl)piperidin-3-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 58355537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).