4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C33H34F3N7O2 — CID 121434798

IUPAC4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCC(Cc6ccccn6)CC5)cc4)nc23)CC1
InChIInChI=1S/C33H34F3N7O2/c34-33(35,36)15-10-29(44)41-20-13-24(14-21-41)28-5-3-17-43-30(28)39-32(40-43)38-26-8-6-25(7-9-26)31(45)42-18-11-23(12-19-42)22-27-4-1-2-16-37-27/h1-9,13,16-17,23H,10-12,14-15,18-22H2,(H,38,40)
InChIKeyVCZBCVSHJHLXMW-UHFFFAOYSA-N
MW617.68 g/mol
LogP5.92
Rot. Bonds8

About 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 121434798) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID121434798
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC Name4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCC(Cc6ccccn6)CC5)cc4)nc23)CC1
InChIInChI=1S/C33H34F3N7O2/c34-33(35,36)15-10-29(44)41-20-13-24(14-21-41)28-5-3-17-43-30(28)39-32(40-43)38-26-8-6-25(7-9-26)31(45)42-18-11-23(12-19-42)22-27-4-1-2-16-37-27/h1-9,13,16-17,23H,10-12,14-15,18-22H2,(H,38,40)
InChIKeyVCZBCVSHJHLXMW-UHFFFAOYSA-N
XLogP5.92
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 121434798) is 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N5CCC(Cc6ccccn6)CC5)cc4)nc23)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is VCZBCVSHJHLXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c34-33(35,36)15-10-29(44)41-20-13-24(14-21-41)28-5-3-17-43-30(28)39-32(40-43)38-26-8-6-25(7-9-26)31(45)42-18-11-23(12-19-42)22-27-4-1-2-16-37-27/h1-9,13,16-17,23H,10-12,14-15,18-22H2,(H,38,40).
What are the key properties of 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 617.68 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[2-[4-[4-(pyridin-2-ylmethyl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 121434798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).