4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

C24H26N4O3 — CID 142463515

IUPAC4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2cccc(N3CCCCC3)n2)c1
InChIInChI=1S/C24H26N4O3/c1-17-14-21(23(29)26-19-10-8-18(9-11-19)24(30)31)28(15-17)16-20-6-5-7-22(25-20)27-12-3-2-4-13-27/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29)(H,30,31)
InChIKeyNANUMQJVRKUMGI-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.18
Rot. Bonds6

About 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid

4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463515) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463515
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2cccc(N3CCCCC3)n2)c1
InChIInChI=1S/C24H26N4O3/c1-17-14-21(23(29)26-19-10-8-18(9-11-19)24(30)31)28(15-17)16-20-6-5-7-22(25-20)27-12-3-2-4-13-27/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29)(H,30,31)
InChIKeyNANUMQJVRKUMGI-UHFFFAOYSA-N
XLogP4.18
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463515) is 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2cccc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is NANUMQJVRKUMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-14-21(23(29)26-19-10-8-18(9-11-19)24(30)31)28(15-17)16-20-6-5-7-22(25-20)27-12-3-2-4-13-27/h5-11,14-15H,2-4,12-13,16H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 418.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-1-[(6-piperidin-1-yl-2-pyridinyl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).