2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide

C24H22F2N4O3 — CID 126726396

IUPAC2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide
SMILESC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ncccc3F)n(C)c2c1
InChIInChI=1S/C24H22F2N4O3/c1-14(31)13-28-22(32)15-5-10-19-20(12-15)30(2)23(29-19)24(33,16-6-8-17(25)9-7-16)21-18(26)4-3-11-27-21/h3-12,14,31,33H,13H2,1-2H3,(H,28,32)/t14-,24?/m1/s1
InChIKeyLAQZQCHAMGVXBX-GMBBYQRISA-N
MW452.46 g/mol
LogP2.64
Rot. Bonds6

About 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide

2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide (PubChem CID 126726396) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide
PubChem CID126726396
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide
SMILESC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ncccc3F)n(C)c2c1
InChIInChI=1S/C24H22F2N4O3/c1-14(31)13-28-22(32)15-5-10-19-20(12-15)30(2)23(29-19)24(33,16-6-8-17(25)9-7-16)21-18(26)4-3-11-27-21/h3-12,14,31,33H,13H2,1-2H3,(H,28,32)/t14-,24?/m1/s1
InChIKeyLAQZQCHAMGVXBX-GMBBYQRISA-N
XLogP2.64
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide (CID 126726396) is 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide is C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccc(F)cc3)c3ncccc3F)n(C)c2c1.
What is the InChIKey of 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is LAQZQCHAMGVXBX-GMBBYQRISA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-14(31)13-28-22(32)15-5-10-19-20(12-15)30(2)23(29-19)24(33,16-6-8-17(25)9-7-16)21-18(26)4-3-11-27-21/h3-12,14,31,33H,13H2,1-2H3,(H,28,32)/t14-,24?/m1/s1.
What are the key properties of 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide?
2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-N-[(2R)-2-hydroxypropyl]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 126726396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).