2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide

C23H20F3N4O4+ — CID 123252745

IUPAC2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide
SMILESO=C(Nc1cccc(OC[C@H](O)CO)c1)c1c[nH+]cc2[nH]c(-c3ccc(F)cc3C(F)F)nc12
InChIInChI=1S/C23H19F3N4O4/c24-12-4-5-16(17(6-12)21(25)26)22-29-19-9-27-8-18(20(19)30-22)23(33)28-13-2-1-3-15(7-13)34-11-14(32)10-31/h1-9,14,21,31-32H,10-11H2,(H,28,33)(H,29,30)/p+1/t14-/m1/s1
InChIKeyZXMCAFQZFDMMCH-CQSZACIVSA-O
MW473.43 g/mol
LogP3.11
Rot. Bonds8

About 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide

2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide (PubChem CID 123252745) has the molecular formula C23H20F3N4O4+ and a molecular weight of 473.43 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide
PubChem CID123252745
Molecular FormulaC23H20F3N4O4+
Molecular Weight473.43 g/mol
Exact Mass473.14
IUPAC Name2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide
SMILESO=C(Nc1cccc(OC[C@H](O)CO)c1)c1c[nH+]cc2[nH]c(-c3ccc(F)cc3C(F)F)nc12
InChIInChI=1S/C23H19F3N4O4/c24-12-4-5-16(17(6-12)21(25)26)22-29-19-9-27-8-18(20(19)30-22)23(33)28-13-2-1-3-15(7-13)34-11-14(32)10-31/h1-9,14,21,31-32H,10-11H2,(H,28,33)(H,29,30)/p+1/t14-/m1/s1
InChIKeyZXMCAFQZFDMMCH-CQSZACIVSA-O
XLogP3.11
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-6-fluoro-1H-benzimidazole-4-carboxamide
CID 121367006
2-[2-(difluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-1H-benzimidazole-4-carboxamide
CID 58278839
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-(3-hydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 143922361
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279101
2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-N-pyridin-2-yl-1H-benzimidazole-4-carboxamide
CID 58278956
N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 58279096
N-[3-(2,3-dihydroxypropoxy)phenyl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
CID 76739470
2-[4-chloro-2-(trifluoromethyl)phenyl]-N-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
CID 44600636
2-(3-chlorophenyl)-N-[3-(2,3-dihydroxypropoxy)phenyl]-1H-benzimidazole-4-carboxamide
CID 76739472
2-[2-(difluoromethyl)-4-(2,3-dihydroxypropoxy)phenyl]-6-fluoro-N-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-benzimidazole-4-carboxamide
CID 143922354
N-[2-(2,3-dihydroxypropoxy)phenyl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 58279141
2-[4-(2,3-dihydroxypropoxy)-2-methylphenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 76739455

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide?
The IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide (CID 123252745) is 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide?
The canonical SMILES for 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide is O=C(Nc1cccc(OC[C@H](O)CO)c1)c1c[nH+]cc2[nH]c(-c3ccc(F)cc3C(F)F)nc12.
What is the InChIKey of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide?
The InChIKey is ZXMCAFQZFDMMCH-CQSZACIVSA-O. The full InChI is InChI=1S/C23H19F3N4O4/c24-12-4-5-16(17(6-12)21(25)26)22-29-19-9-27-8-18(20(19)30-22)23(33)28-13-2-1-3-15(7-13)34-11-14(32)10-31/h1-9,14,21,31-32H,10-11H2,(H,28,33)(H,29,30)/p+1/t14-/m1/s1.
What are the key properties of 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide?
2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide has a molecular weight of 473.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-fluorophenyl]-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-7-carboxamide is sourced from PubChem (CID 123252745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).