4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide

C33H40ClN7O2 — CID 121434814

IUPAC4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
SMILESCC1CCCN(CCNC(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cc2)C1
InChIInChI=1S/C33H40ClN7O2/c1-24-4-2-17-39(22-24)21-16-35-31(43)25-6-12-28(13-7-25)36-32-37-30-29(5-3-18-41(30)38-32)40-19-14-33(23-42,15-20-40)26-8-10-27(34)11-9-26/h3,5-13,18,24,42H,2,4,14-17,19-23H2,1H3,(H,35,43)(H,36,38)
InChIKeyNPTXPFNQKFWQAR-UHFFFAOYSA-N
MW602.18 g/mol
LogP5.12
Rot. Bonds9

About 4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide

4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide (PubChem CID 121434814) has the molecular formula C33H40ClN7O2 and a molecular weight of 602.18 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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
PubChem CID121434814
Molecular FormulaC33H40ClN7O2
Molecular Weight602.18 g/mol
Exact Mass601.29
IUPAC Name4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
SMILESCC1CCCN(CCNC(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cc2)C1
InChIInChI=1S/C33H40ClN7O2/c1-24-4-2-17-39(22-24)21-16-35-31(43)25-6-12-28(13-7-25)36-32-37-30-29(5-3-18-41(30)38-32)40-19-14-33(23-42,15-20-40)26-8-10-27(34)11-9-26/h3,5-13,18,24,42H,2,4,14-17,19-23H2,1H3,(H,35,43)(H,36,38)
InChIKeyNPTXPFNQKFWQAR-UHFFFAOYSA-N
XLogP5.12
TPSA98.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.18
LogP ≤ 55.12
H-Bond Donors ≤ 53
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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide 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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide?
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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide (CID 121434814) is 4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide.
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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide?
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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide is CC1CCCN(CCNC(=O)c2ccc(Nc3nc4c(N5CCC(CO)(c6ccc(Cl)cc6)CC5)cccn4n3)cc2)C1.
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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide?
The InChIKey is NPTXPFNQKFWQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O2/c1-24-4-2-17-39(22-24)21-16-35-31(43)25-6-12-28(13-7-25)36-32-37-30-29(5-3-18-41(30)38-32)40-19-14-33(23-42,15-20-40)26-8-10-27(34)11-9-26/h3,5-13,18,24,42H,2,4,14-17,19-23H2,1H3,(H,35,43)(H,36,38).
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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide?
4-[[8-[4-(4-chlorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide has a molecular weight of 602.18 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 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]-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 121434814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).