4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide

C25H20ClN5O2 — CID 24812016

About 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide

4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide (PubChem CID 24812016) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
• PubChem CID: 24812016
• Molecular Formula: C25H20ClN5O2
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.13
• IUPAC Name: 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
• SMILES: CC(C)(C#N)c1cccc(NC(=O)c2ccc(Cl)c(C(=O)Nc3cnc4[nH]ccc4c3)c2)c1
• InChI: InChI=1S/C25H20ClN5O2/c1-25(2,14-27)17-4-3-5-18(12-17)30-23(32)16-6-7-21(26)20(11-16)24(33)31-19-10-15-8-9-28-22(15)29-13-19/h3-13H,1-2H3,(H,28,29)(H,30,32)(H,31,33)
• InChIKey: KVIAWBDZUOHUJN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 110.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide (CID 24812016) is 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide is CC(C)(C#N)c1cccc(NC(=O)c2ccc(Cl)c(C(=O)Nc3cnc4[nH]ccc4c3)c2)c1.

What is the InChIKey of 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?

The InChIKey is KVIAWBDZUOHUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-25(2,14-27)17-4-3-5-18(12-17)30-23(32)16-6-7-21(26)20(11-16)24(33)31-19-10-15-8-9-28-22(15)29-13-19/h3-13H,1-2H3,(H,28,29)(H,30,32)(H,31,33).

What are the key properties of 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?

4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide has a molecular weight of 457.92 g/mol, XLogP of 5.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 24812016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).