1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile

C25H19ClN4O — CID 152895301

About 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile

1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile (PubChem CID 152895301) has the molecular formula C25H19ClN4O and a molecular weight of 426.91 g/mol. Its IUPAC name is 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile
• PubChem CID: 152895301
• Molecular Formula: C25H19ClN4O
• Molecular Weight: 426.91 g/mol
• Exact Mass: 426.12
• IUPAC Name: 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CCC(=O)c2cccc(-c3cnc4[nH]c(-c5ccccc5)c(Cl)c4c3)n2)CC1
• InChI: InChI=1S/C25H19ClN4O/c26-22-18-13-17(14-28-24(18)30-23(22)16-5-2-1-3-6-16)19-7-4-8-20(29-19)21(31)9-10-25(15-27)11-12-25/h1-8,13-14H,9-12H2,(H,28,30)
• InChIKey: UEGDWNMVFOZBSF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.91
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile (CID 152895301) is 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile is N#CC1(CCC(=O)c2cccc(-c3cnc4[nH]c(-c5ccccc5)c(Cl)c4c3)n2)CC1.

What is the InChIKey of 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile?

The InChIKey is UEGDWNMVFOZBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O/c26-22-18-13-17(14-28-24(18)30-23(22)16-5-2-1-3-6-16)19-7-4-8-20(29-19)21(31)9-10-25(15-27)11-12-25/h1-8,13-14H,9-12H2,(H,28,30).

What are the key properties of 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile?

1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile has a molecular weight of 426.91 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(3-chloro-2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]-3-oxopropyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 152895301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).