[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone

C34H34ClN7O2 — CID 121434906

IUPAC[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nc3c(N4CCC(CO)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCCC1c1ccncc1
InChIInChI=1S/C34H34ClN7O2/c35-27-9-7-26(8-10-27)34(23-43)15-21-40(22-16-34)30-4-2-20-42-31(30)38-33(39-42)37-28-11-5-25(6-12-28)32(44)41-19-1-3-29(41)24-13-17-36-18-14-24/h2,4-14,17-18,20,29,43H,1,3,15-16,19,21-23H2,(H,37,39)
InChIKeyDZAJJTBYSQWMLJ-UHFFFAOYSA-N
MW608.15 g/mol
LogP6.03
Rot. Bonds7

About [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone

[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 121434906) has the molecular formula C34H34ClN7O2 and a molecular weight of 608.15 g/mol. Its IUPAC name is [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
PubChem CID121434906
Molecular FormulaC34H34ClN7O2
Molecular Weight608.15 g/mol
Exact Mass607.25
IUPAC Name[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nc3c(N4CCC(CO)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCCC1c1ccncc1
InChIInChI=1S/C34H34ClN7O2/c35-27-9-7-26(8-10-27)34(23-43)15-21-40(22-16-34)30-4-2-20-42-31(30)38-33(39-42)37-28-11-5-25(6-12-28)32(44)41-19-1-3-29(41)24-13-17-36-18-14-24/h2,4-14,17-18,20,29,43H,1,3,15-16,19,21-23H2,(H,37,39)
InChIKeyDZAJJTBYSQWMLJ-UHFFFAOYSA-N
XLogP6.03
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.15
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone (CID 121434906) is [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(Nc2nc3c(N4CCC(CO)(c5ccc(Cl)cc5)CC4)cccn3n2)cc1)N1CCCC1c1ccncc1.
What is the InChIKey of [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is DZAJJTBYSQWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN7O2/c35-27-9-7-26(8-10-27)34(23-43)15-21-40(22-16-34)30-4-2-20-42-31(30)38-33(39-42)37-28-11-5-25(6-12-28)32(44)41-19-1-3-29(41)24-13-17-36-18-14-24/h2,4-14,17-18,20,29,43H,1,3,15-16,19,21-23H2,(H,37,39).
What are the key properties of [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone?
[4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone has a molecular weight of 608.15 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 121434906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).