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

C26H27N7O5 — CID 71074272

IUPAC4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC
InChIInChI=1S/C26H27N7O5/c1-37-21-9-10-22(31-25(21)38-2)30-20-12-19(14-33-23(20)27-15-28-33)32-11-3-4-18(13-32)29-24(34)16-5-7-17(8-6-16)26(35)36/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyJCIFNFIZNGSIAI-UHFFFAOYSA-N
MW517.55 g/mol
LogP2.98
Rot. Bonds8

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

4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid (PubChem CID 71074272) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
PubChem CID71074272
Molecular FormulaC26H27N7O5
Molecular Weight517.55 g/mol
Exact Mass517.21
IUPAC Name4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC
InChIInChI=1S/C26H27N7O5/c1-37-21-9-10-22(31-25(21)38-2)30-20-12-19(14-33-23(20)27-15-28-33)32-11-3-4-18(13-32)29-24(34)16-5-7-17(8-6-16)26(35)36/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyJCIFNFIZNGSIAI-UHFFFAOYSA-N
XLogP2.98
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid (CID 71074272) is 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid is COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.
What is the InChIKey of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is JCIFNFIZNGSIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-37-21-9-10-22(31-25(21)38-2)30-20-12-19(14-33-23(20)27-15-28-33)32-11-3-4-18(13-32)29-24(34)16-5-7-17(8-6-16)26(35)36/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36).
What are the key properties of 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid?
4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 517.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 71074272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).