(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone

C29H22F3N5O2 — CID 67346446

IUPAC(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)n2-c1cccnc1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H22F3N5O2/c30-29(31,32)39-24-7-1-4-19(14-24)27-35-25-15-20(8-9-26(25)37(27)23-6-3-12-34-17-23)28(38)36-13-10-22(18-36)21-5-2-11-33-16-21/h1-9,11-12,14-17,22H,10,13,18H2
InChIKeyZPCGIPDYDPIFAZ-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.01
Rot. Bonds5

About (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone

(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone (PubChem CID 67346446) has the molecular formula C29H22F3N5O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
PubChem CID67346446
Molecular FormulaC29H22F3N5O2
Molecular Weight529.52 g/mol
Exact Mass529.17
IUPAC Name(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
SMILESO=C(c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)n2-c1cccnc1)N1CCC(c2cccnc2)C1
InChIInChI=1S/C29H22F3N5O2/c30-29(31,32)39-24-7-1-4-19(14-24)27-35-25-15-20(8-9-26(25)37(27)23-6-3-12-34-17-23)28(38)36-13-10-22(18-36)21-5-2-11-33-16-21/h1-9,11-12,14-17,22H,10,13,18H2
InChIKeyZPCGIPDYDPIFAZ-UHFFFAOYSA-N
XLogP6.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The IUPAC name of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone (CID 67346446) is (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The canonical SMILES for (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone is O=C(c1ccc2c(c1)nc(-c1cccc(OC(F)(F)F)c1)n2-c1cccnc1)N1CCC(c2cccnc2)C1.
What is the InChIKey of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The InChIKey is ZPCGIPDYDPIFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2/c30-29(31,32)39-24-7-1-4-19(14-24)27-35-25-15-20(8-9-26(25)37(27)23-6-3-12-34-17-23)28(38)36-13-10-22(18-36)21-5-2-11-33-16-21/h1-9,11-12,14-17,22H,10,13,18H2.
What are the key properties of (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
(3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone has a molecular weight of 529.52 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-ylpyrrolidin-1-yl)-[1-pyridin-3-yl-2-[3-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 67346446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).