4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid

C30H27N7O3 — CID 71074251

IUPAC4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)n1
InChIInChI=1S/C30H27N7O3/c1-19-5-4-14-36(19)27-9-3-8-26(35-27)34-25-16-23(17-37-28(25)31-18-32-37)21-6-2-7-22(15-21)29(38)33-24-12-10-20(11-13-24)30(39)40/h2-3,6-13,15-19H,4-5,14H2,1H3,(H,33,38)(H,34,35)(H,39,40)
InChIKeyHQAPCDGRSDGJIM-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.47
Rot. Bonds7

About 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid

4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid (PubChem CID 71074251) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
PubChem CID71074251
Molecular FormulaC30H27N7O3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Name4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)n1
InChIInChI=1S/C30H27N7O3/c1-19-5-4-14-36(19)27-9-3-8-26(35-27)34-25-16-23(17-37-28(25)31-18-32-37)21-6-2-7-22(15-21)29(38)33-24-12-10-20(11-13-24)30(39)40/h2-3,6-13,15-19H,4-5,14H2,1H3,(H,33,38)(H,34,35)(H,39,40)
InChIKeyHQAPCDGRSDGJIM-UHFFFAOYSA-N
XLogP5.47
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid (CID 71074251) is 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid is CC1CCCN1c1cccc(Nc2cc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ncnc23)n1.
What is the InChIKey of 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?
The InChIKey is HQAPCDGRSDGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-19-5-4-14-36(19)27-9-3-8-26(35-27)34-25-16-23(17-37-28(25)31-18-32-37)21-6-2-7-22(15-21)29(38)33-24-12-10-20(11-13-24)30(39)40/h2-3,6-13,15-19H,4-5,14H2,1H3,(H,33,38)(H,34,35)(H,39,40).
What are the key properties of 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid?
4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid has a molecular weight of 533.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 71074251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).