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

C28H26F3N7O6 — CID 89251799

IUPAC(2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
SMILESCOc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)OC(=O)C(F)(F)F)cc4)C3)cn3ncnc23)nc1OC
InChIInChI=1S/C28H26F3N7O6/c1-42-21-9-10-22(36-25(21)43-2)35-20-12-19(14-38-23(20)32-15-33-38)37-11-3-4-18(13-37)34-24(39)16-5-7-17(8-6-16)26(40)44-27(41)28(29,30)31/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyWAXVPUUARCBGAR-UHFFFAOYSA-N
MW613.55 g/mol
LogP3.53
Rot. Bonds8

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

(2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate (PubChem CID 89251799) has the molecular formula C28H26F3N7O6 and a molecular weight of 613.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
PubChem CID89251799
Molecular FormulaC28H26F3N7O6
Molecular Weight613.55 g/mol
Exact Mass613.19
IUPAC Name(2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate
SMILESCOc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)OC(=O)C(F)(F)F)cc4)C3)cn3ncnc23)nc1OC
InChIInChI=1S/C28H26F3N7O6/c1-42-21-9-10-22(36-25(21)43-2)35-20-12-19(14-38-23(20)32-15-33-38)37-11-3-4-18(13-37)34-24(39)16-5-7-17(8-6-16)26(40)44-27(41)28(29,30)31/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyWAXVPUUARCBGAR-UHFFFAOYSA-N
XLogP3.53
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate (CID 89251799) is (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate is COc1ccc(Nc2cc(N3CCCC(NC(=O)c4ccc(C(=O)OC(=O)C(F)(F)F)cc4)C3)cn3ncnc23)nc1OC.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?
The InChIKey is WAXVPUUARCBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O6/c1-42-21-9-10-22(36-25(21)43-2)35-20-12-19(14-38-23(20)32-15-33-38)37-11-3-4-18(13-37)34-24(39)16-5-7-17(8-6-16)26(40)44-27(41)28(29,30)31/h5-10,12,14-15,18H,3-4,11,13H2,1-2H3,(H,34,39)(H,35,36).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate?
(2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate has a molecular weight of 613.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[[1-[8-[(5,6-dimethoxy-2-pyridinyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]piperidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 89251799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).