4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid

C26H24ClN5O3 — CID 90413037

IUPAC4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)cc1
InChIInChI=1S/C26H24ClN5O3/c27-21-13-29-24(31-25(33)19-2-1-9-28-12-19)11-20(21)18-7-8-22-23(10-18)32(15-30-22)14-16-3-5-17(6-4-16)26(34)35/h3-8,10-11,13,15,19,28H,1-2,9,12,14H2,(H,34,35)(H,29,31,33)/t19-/m1/s1
InChIKeyNPJIUYGRHHNAQH-LJQANCHMSA-N
MW489.96 g/mol
LogP4.44
Rot. Bonds6

About 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid

4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid (PubChem CID 90413037) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid
PubChem CID90413037
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)cc1
InChIInChI=1S/C26H24ClN5O3/c27-21-13-29-24(31-25(33)19-2-1-9-28-12-19)11-20(21)18-7-8-22-23(10-18)32(15-30-22)14-16-3-5-17(6-4-16)26(34)35/h3-8,10-11,13,15,19,28H,1-2,9,12,14H2,(H,34,35)(H,29,31,33)/t19-/m1/s1
InChIKeyNPJIUYGRHHNAQH-LJQANCHMSA-N
XLogP4.44
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid (CID 90413037) is 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3ccc(-c4cc(NC(=O)[C@@H]5CCCNC5)ncc4Cl)cc32)cc1.
What is the InChIKey of 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is NPJIUYGRHHNAQH-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c27-21-13-29-24(31-25(33)19-2-1-9-28-12-19)11-20(21)18-7-8-22-23(10-18)32(15-30-22)14-16-3-5-17(6-4-16)26(34)35/h3-8,10-11,13,15,19,28H,1-2,9,12,14H2,(H,34,35)(H,29,31,33)/t19-/m1/s1.
What are the key properties of 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid?
4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 489.96 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-chloro-2-[[(3R)-piperidine-3-carbonyl]amino]-4-pyridinyl]benzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 90413037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).