N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C24H28F3N7O — CID 25356049

IUPACN-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)23-30-29-20-9-10-21(31-34(20)23)33-15-11-17(12-16-33)22(35)28-18-7-3-4-8-19(18)32-13-5-1-2-6-14-32/h3-4,7-10,17H,1-2,5-6,11-16H2,(H,28,35)
InChIKeyAPXUVRXJQKIEGU-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.38
Rot. Bonds4

About N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 25356049) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID25356049
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC NameN-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCCCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C24H28F3N7O/c25-24(26,27)23-30-29-20-9-10-21(31-34(20)23)33-15-11-17(12-16-33)22(35)28-18-7-3-4-8-19(18)32-13-5-1-2-6-14-32/h3-4,7-10,17H,1-2,5-6,11-16H2,(H,28,35)
InChIKeyAPXUVRXJQKIEGU-UHFFFAOYSA-N
XLogP4.38
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 25356049) is N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is O=C(Nc1ccccc1N1CCCCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is APXUVRXJQKIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c25-24(26,27)23-30-29-20-9-10-21(31-34(20)23)33-15-11-17(12-16-33)22(35)28-18-7-3-4-8-19(18)32-13-5-1-2-6-14-32/h3-4,7-10,17H,1-2,5-6,11-16H2,(H,28,35).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 487.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25356049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).