2,2-difluoroethyl 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

C28H33F2N7O3 — CID 121434841

IUPAC2,2-difluoroethyl 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)CC5)cccn4n3)cc2)CC1
InChIInChI=1S/C28H33F2N7O3/c1-34-14-11-22(12-15-34)35(2)26(38)20-5-7-21(8-6-20)31-27-32-25-23(4-3-13-37(25)33-27)19-9-16-36(17-10-19)28(39)40-18-24(29)30/h3-9,13,22,24H,10-12,14-18H2,1-2H3,(H,31,33)
InChIKeyAQMXXGGRGSSTJA-UHFFFAOYSA-N
MW553.61 g/mol
LogP4.13
Rot. Bonds7

About 2,2-difluoroethyl 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-difluoroethyl 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 121434841) has the molecular formula C28H33F2N7O3 and a molecular weight of 553.61 g/mol. Its IUPAC name is 2,2-difluoroethyl 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-difluoroethyl 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 CID121434841
Molecular FormulaC28H33F2N7O3
Molecular Weight553.61 g/mol
Exact Mass553.26
IUPAC Name2,2-difluoroethyl 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)CC5)cccn4n3)cc2)CC1
InChIInChI=1S/C28H33F2N7O3/c1-34-14-11-22(12-15-34)35(2)26(38)20-5-7-21(8-6-20)31-27-32-25-23(4-3-13-37(25)33-27)19-9-16-36(17-10-19)28(39)40-18-24(29)30/h3-9,13,22,24H,10-12,14-18H2,1-2H3,(H,31,33)
InChIKeyAQMXXGGRGSSTJA-UHFFFAOYSA-N
XLogP4.13
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoroethyl 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-difluoroethyl 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-difluoroethyl 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 121434841) is 2,2-difluoroethyl 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-difluoroethyl 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-difluoroethyl 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)CC5)cccn4n3)cc2)CC1.
What is the InChIKey of 2,2-difluoroethyl 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 AQMXXGGRGSSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3/c1-34-14-11-22(12-15-34)35(2)26(38)20-5-7-21(8-6-20)31-27-32-25-23(4-3-13-37(25)33-27)19-9-16-36(17-10-19)28(39)40-18-24(29)30/h3-9,13,22,24H,10-12,14-18H2,1-2H3,(H,31,33).
What are the key properties of 2,2-difluoroethyl 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-difluoroethyl 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 553.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 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 121434841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).