N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H35ClN6O2 — CID 155995360

About N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995360) has the molecular formula C28H35ClN6O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995360
• Molecular Formula: C28H35ClN6O2
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.25
• IUPAC Name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: Cc1nn(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)c(C)c1Cl
• InChI: InChI=1S/C28H35ClN6O2/c1-20-26(29)21(2)35(33-20)16-14-32-27(36)22-10-11-25-24(17-22)19-30-12-6-4-3-5-7-15-34(25)28(37)23-9-8-13-31-18-23/h8-11,13,17-18,30H,3-7,12,14-16,19H2,1-2H3,(H,32,36)
• InChIKey: KAVHTNZWCJXGJW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995360) is N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is Cc1nn(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)c(C)c1Cl.

What is the InChIKey of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is KAVHTNZWCJXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O2/c1-20-26(29)21(2)35(33-20)16-14-32-27(36)22-10-11-25-24(17-22)19-30-12-6-4-3-5-7-15-34(25)28(37)23-9-8-13-31-18-23/h8-11,13,17-18,30H,3-7,12,14-16,19H2,1-2H3,(H,32,36).

What are the key properties of N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 523.08 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).