1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one

C28H32F3N7O2 — CID 121434899

IUPAC1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)C1
InChIInChI=1S/C28H32F3N7O2/c1-35(2)22-12-17-37(18-22)26(40)20-5-7-21(8-6-20)32-27-33-25-23(4-3-14-38(25)34-27)19-10-15-36(16-11-19)24(39)9-13-28(29,30)31/h3-8,10,14,22H,9,11-13,15-18H2,1-2H3,(H,32,34)
InChIKeyIJJIMORFCKALJX-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.21
Rot. Bonds7

About 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one

1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 121434899) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID121434899
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C1CCN(C(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)C1
InChIInChI=1S/C28H32F3N7O2/c1-35(2)22-12-17-37(18-22)26(40)20-5-7-21(8-6-20)32-27-33-25-23(4-3-14-38(25)34-27)19-10-15-36(16-11-19)24(39)9-13-28(29,30)31/h3-8,10,14,22H,9,11-13,15-18H2,1-2H3,(H,32,34)
InChIKeyIJJIMORFCKALJX-UHFFFAOYSA-N
XLogP4.21
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one (CID 121434899) is 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one is CN(C)C1CCN(C(=O)c2ccc(Nc3nc4c(C5=CCN(C(=O)CCC(F)(F)F)CC5)cccn4n3)cc2)C1.
What is the InChIKey of 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is IJJIMORFCKALJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-35(2)22-12-17-37(18-22)26(40)20-5-7-21(8-6-20)32-27-33-25-23(4-3-14-38(25)34-27)19-10-15-36(16-11-19)24(39)9-13-28(29,30)31/h3-8,10,14,22H,9,11-13,15-18H2,1-2H3,(H,32,34).
What are the key properties of 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 555.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 121434899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).