2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine

C29H27FN4O — CID 46865566

IUPAC2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-c1ccnc(C)c1
InChIInChI=1S/C29H27FN4O/c1-18(2)34-26-7-5-6-25(28(26)33-29(34)20-8-10-22(30)11-9-20)32-23-12-13-24(27(17-23)35-4)21-14-15-31-19(3)16-21/h5-18,32H,1-4H3
InChIKeyQQYIXGONFGGQIF-UHFFFAOYSA-N
MW466.56 g/mol
LogP7.55
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine

2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine (PubChem CID 46865566) has the molecular formula C29H27FN4O and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
PubChem CID46865566
Molecular FormulaC29H27FN4O
Molecular Weight466.56 g/mol
Exact Mass466.22
IUPAC Name2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
SMILESCOc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-c1ccnc(C)c1
InChIInChI=1S/C29H27FN4O/c1-18(2)34-26-7-5-6-25(28(26)33-29(34)20-8-10-22(30)11-9-20)32-23-12-13-24(27(17-23)35-4)21-14-15-31-19(3)16-21/h5-18,32H,1-4H3
InChIKeyQQYIXGONFGGQIF-UHFFFAOYSA-N
XLogP7.55
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine (CID 46865566) is 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine is COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C(C)C)ccc1-c1ccnc(C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
The InChIKey is QQYIXGONFGGQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O/c1-18(2)34-26-7-5-6-25(28(26)33-29(34)20-8-10-22(30)11-9-20)32-23-12-13-24(27(17-23)35-4)21-14-15-31-19(3)16-21/h5-18,32H,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine?
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine has a molecular weight of 466.56 g/mol, XLogP of 7.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-4-amine is sourced from PubChem (CID 46865566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).