N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone

C47H56N8O4 — CID 91369513

IUPACN-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone
SMILESCC(C)(C)NC(=O)c1ccc(C2(c3nnc4c(C(C)(C)O)cccn34)CC2)cc1.CC(C)(O)c1cccn2c(C3(c4ccc(C(=O)N5CCCCC5)cc4)CC3)nnc12
InChIInChI=1S/C24H28N4O2.C23H28N4O2/c1-23(2,30)19-7-6-16-28-20(19)25-26-22(28)24(12-13-24)18-10-8-17(9-11-18)21(29)27-14-4-3-5-15-27;1-21(2,3)24-19(28)15-8-10-16(11-9-15)23(12-13-23)20-26-25-18-17(22(4,5)29)7-6-14-27(18)20/h6-11,16,30H,3-5,12-15H2,1-2H3;6-11,14,29H,12-13H2,1-5H3,(H,24,28)
InChIKeyDIXKZBJQLGSXGP-UHFFFAOYSA-N
MW797.02 g/mol
LogP7.23
Rot. Bonds8

About N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone

N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 91369513) has the molecular formula C47H56N8O4 and a molecular weight of 797.02 g/mol. Its IUPAC name is N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound NameN-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone
PubChem CID91369513
Molecular FormulaC47H56N8O4
Molecular Weight797.02 g/mol
Exact Mass796.44
IUPAC NameN-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone
SMILESCC(C)(C)NC(=O)c1ccc(C2(c3nnc4c(C(C)(C)O)cccn34)CC2)cc1.CC(C)(O)c1cccn2c(C3(c4ccc(C(=O)N5CCCCC5)cc4)CC3)nnc12
InChIInChI=1S/C24H28N4O2.C23H28N4O2/c1-23(2,30)19-7-6-16-28-20(19)25-26-22(28)24(12-13-24)18-10-8-17(9-11-18)21(29)27-14-4-3-5-15-27;1-21(2,3)24-19(28)15-8-10-16(11-9-15)23(12-13-23)20-26-25-18-17(22(4,5)29)7-6-14-27(18)20/h6-11,16,30H,3-5,12-15H2,1-2H3;6-11,14,29H,12-13H2,1-5H3,(H,24,28)
InChIKeyDIXKZBJQLGSXGP-UHFFFAOYSA-N
XLogP7.23
TPSA150.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.02
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone (CID 91369513) is N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone is CC(C)(C)NC(=O)c1ccc(C2(c3nnc4c(C(C)(C)O)cccn34)CC2)cc1.CC(C)(O)c1cccn2c(C3(c4ccc(C(=O)N5CCCCC5)cc4)CC3)nnc12.
What is the InChIKey of N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is DIXKZBJQLGSXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C23H28N4O2/c1-23(2,30)19-7-6-16-28-20(19)25-26-22(28)24(12-13-24)18-10-8-17(9-11-18)21(29)27-14-4-3-5-15-27;1-21(2,3)24-19(28)15-8-10-16(11-9-15)23(12-13-23)20-26-25-18-17(22(4,5)29)7-6-14-27(18)20/h6-11,16,30H,3-5,12-15H2,1-2H3;6-11,14,29H,12-13H2,1-5H3,(H,24,28).
What are the key properties of N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone?
N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 797.02 g/mol, XLogP of 7.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]benzamide;[4-[1-[8-(2-hydroxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]cyclopropyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 91369513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).