3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol

C24H22F3N3O2 — CID 126726371

IUPAC3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol
SMILESCCn1c(C(O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21
InChIInChI=1S/C24H22F3N3O2/c1-2-30-21-13-15(5-4-12-31)7-10-20(21)29-23(30)24(32,22-18(26)6-3-11-28-22)17-9-8-16(25)14-19(17)27/h3,6-11,13-14,31-32H,2,4-5,12H2,1H3
InChIKeyVRCROMZBHNPBQT-UHFFFAOYSA-N
MW441.45 g/mol
LogP4.08
Rot. Bonds7

About 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol

3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol (PubChem CID 126726371) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol
PubChem CID126726371
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol
SMILESCCn1c(C(O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21
InChIInChI=1S/C24H22F3N3O2/c1-2-30-21-13-15(5-4-12-31)7-10-20(21)29-23(30)24(32,22-18(26)6-3-11-28-22)17-9-8-16(25)14-19(17)27/h3,6-11,13-14,31-32H,2,4-5,12H2,1H3
InChIKeyVRCROMZBHNPBQT-UHFFFAOYSA-N
XLogP4.08
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol?
The IUPAC name of 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol (CID 126726371) is 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol?
The canonical SMILES for 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol is CCn1c(C(O)(c2ccc(F)cc2F)c2ncccc2F)nc2ccc(CCCO)cc21.
What is the InChIKey of 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol?
The InChIKey is VRCROMZBHNPBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-2-30-21-13-15(5-4-12-31)7-10-20(21)29-23(30)24(32,22-18(26)6-3-11-28-22)17-9-8-16(25)14-19(17)27/h3,6-11,13-14,31-32H,2,4-5,12H2,1H3.
What are the key properties of 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol?
3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol has a molecular weight of 441.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-difluorophenyl)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-3-ethylbenzimidazol-5-yl]propan-1-ol is sourced from PubChem (CID 126726371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).