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;2,2,2-trifluoroacetic acid

C28H28F3N7O7 — CID 71074295

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;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N7O5.C2HF3O2/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;3-2(4,5)1(6)7/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36);(H,6,7)
InChIKeyCMWKVKOPSRQGKJ-UHFFFAOYSA-N
MW631.57 g/mol
LogP3.62
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (PubChem CID 71074295) has the molecular formula C28H28F3N7O7 and a molecular weight of 631.57 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid
PubChem CID71074295
Molecular FormulaC28H28F3N7O7
Molecular Weight631.57 g/mol
Exact Mass631.20
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;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N7O5.C2HF3O2/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;3-2(4,5)1(6)7/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36);(H,6,7)
InChIKeyCMWKVKOPSRQGKJ-UHFFFAOYSA-N
XLogP3.62
TPSA180.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 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;2,2,2-trifluoroacetic acid with MolForge

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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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid (CID 71074295) 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid is COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)O)cc4)C3)cn3ncnc23)nc1OC.O=C(O)C(F)(F)F.
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;2,2,2-trifluoroacetic acid?
The InChIKey is CMWKVKOPSRQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5.C2HF3O2/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;3-2(4,5)1(6)7/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,29,34)(H,30,31)(H,35,36);(H,6,7).
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;2,2,2-trifluoroacetic 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;2,2,2-trifluoroacetic acid has a molecular weight of 631.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71074295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).