5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine

C24H22ClF2N5 — CID 86299146

IUPAC5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC[C@H]5C[C@H](F)CN5)ncc4Cl)cc32)c1
InChIInChI=1S/C24H22ClF2N5/c25-21-12-30-24(29-11-19-8-18(27)10-28-19)9-20(21)16-4-5-22-23(7-16)32(14-31-22)13-15-2-1-3-17(26)6-15/h1-7,9,12,14,18-19,28H,8,10-11,13H2,(H,29,30)/t18-,19+/m0/s1
InChIKeyOEMSMJXBUXHTNM-RBUKOAKNSA-N
MW453.92 g/mol
LogP5.05
Rot. Bonds6

About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine

5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine (PubChem CID 86299146) has the molecular formula C24H22ClF2N5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine
PubChem CID86299146
Molecular FormulaC24H22ClF2N5
Molecular Weight453.92 g/mol
Exact Mass453.15
IUPAC Name5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC[C@H]5C[C@H](F)CN5)ncc4Cl)cc32)c1
InChIInChI=1S/C24H22ClF2N5/c25-21-12-30-24(29-11-19-8-18(27)10-28-19)9-20(21)16-4-5-22-23(7-16)32(14-31-22)13-15-2-1-3-17(26)6-15/h1-7,9,12,14,18-19,28H,8,10-11,13H2,(H,29,30)/t18-,19+/m0/s1
InChIKeyOEMSMJXBUXHTNM-RBUKOAKNSA-N
XLogP5.05
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine (CID 86299146) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC[C@H]5C[C@H](F)CN5)ncc4Cl)cc32)c1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine?
The InChIKey is OEMSMJXBUXHTNM-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H22ClF2N5/c25-21-12-30-24(29-11-19-8-18(27)10-28-19)9-20(21)16-4-5-22-23(7-16)32(14-31-22)13-15-2-1-3-17(26)6-15/h1-7,9,12,14,18-19,28H,8,10-11,13H2,(H,29,30)/t18-,19+/m0/s1.
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine has a molecular weight of 453.92 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 86299146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).