2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine

C26H21F3N4O — CID 58110612

IUPAC2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine
SMILESCOc1cc(-c2nccc3c2cc(C(F)F)n3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F3N4O/c1-16-13-32(15-31-16)22-8-5-18(11-24(22)34-2)25-20-12-23(26(28)29)33(21(20)9-10-30-25)14-17-3-6-19(27)7-4-17/h3-13,15,26H,14H2,1-2H3
InChIKeyNGUMLDADEIGAGR-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.33
Rot. Bonds6

About 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine

2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine (PubChem CID 58110612) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine
PubChem CID58110612
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine
SMILESCOc1cc(-c2nccc3c2cc(C(F)F)n3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F3N4O/c1-16-13-32(15-31-16)22-8-5-18(11-24(22)34-2)25-20-12-23(26(28)29)33(21(20)9-10-30-25)14-17-3-6-19(27)7-4-17/h3-13,15,26H,14H2,1-2H3
InChIKeyNGUMLDADEIGAGR-UHFFFAOYSA-N
XLogP6.33
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine (CID 58110612) is 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine is COc1cc(-c2nccc3c2cc(C(F)F)n3Cc2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine?
The InChIKey is NGUMLDADEIGAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-16-13-32(15-31-16)22-8-5-18(11-24(22)34-2)25-20-12-23(26(28)29)33(21(20)9-10-30-25)14-17-3-6-19(27)7-4-17/h3-13,15,26H,14H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine?
2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine has a molecular weight of 462.48 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 58110612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).