2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H32F3N7O3 — CID 121434766

IUPAC2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)OCC(F)(F)F)CC5)cccn4n3)cc2)CC1
InChIInChI=1S/C28H32F3N7O3/c1-35-14-11-22(12-15-35)36(2)25(39)20-5-7-21(8-6-20)32-26-33-24-23(4-3-13-38(24)34-26)19-9-16-37(17-10-19)27(40)41-18-28(29,30)31/h3-9,13,22H,10-12,14-18H2,1-2H3,(H,32,34)
InChIKeyPZZMGLKDHQLTGX-UHFFFAOYSA-N
MW571.60 g/mol
LogP4.43
Rot. Bonds6

About 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434766) has the molecular formula C28H32F3N7O3 and a molecular weight of 571.60 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID121434766
Molecular FormulaC28H32F3N7O3
Molecular Weight571.60 g/mol
Exact Mass571.25
IUPAC Name2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)OCC(F)(F)F)CC5)cccn4n3)cc2)CC1
InChIInChI=1S/C28H32F3N7O3/c1-35-14-11-22(12-15-35)36(2)25(39)20-5-7-21(8-6-20)32-26-33-24-23(4-3-13-38(24)34-26)19-9-16-37(17-10-19)27(40)41-18-28(29,30)31/h3-9,13,22H,10-12,14-18H2,1-2H3,(H,32,34)
InChIKeyPZZMGLKDHQLTGX-UHFFFAOYSA-N
XLogP4.43
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434766) is 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)OCC(F)(F)F)CC5)cccn4n3)cc2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PZZMGLKDHQLTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O3/c1-35-14-11-22(12-15-35)36(2)25(39)20-5-7-21(8-6-20)32-26-33-24-23(4-3-13-38(24)34-26)19-9-16-37(17-10-19)27(40)41-18-28(29,30)31/h3-9,13,22H,10-12,14-18H2,1-2H3,(H,32,34).
What are the key properties of 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 571.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[2-[4-[methyl-(1-methylpiperidin-4-yl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).