2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile

C24H19Cl2F2N5O — CID 58516025

About 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile

2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile (PubChem CID 58516025) has the molecular formula C24H19Cl2F2N5O and a molecular weight of 502.35 g/mol. Its IUPAC name is 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile
• PubChem CID: 58516025
• Molecular Formula: C24H19Cl2F2N5O
• Molecular Weight: 502.35 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile
• SMILES: N#CC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3F)cc12
• InChI: InChI=1S/C24H19Cl2F2N5O/c25-19-5-6-20(27)22(26)21(19)16(8-29)18-10-31-24-15(18)7-12(9-30-24)17-11-32-33(23(17)28)13-1-3-14(34)4-2-13/h5-7,9-11,13-14,16,34H,1-4H2,(H,30,31)
• InChIKey: LFKLSDIUFXMASK-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 90.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.35
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile?

The IUPAC name of 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile (CID 58516025) is 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile.

What is the SMILES notation for 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile?

The canonical SMILES for 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile is N#CC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCC(O)CC4)c3F)cc12.

What is the InChIKey of 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile?

The InChIKey is LFKLSDIUFXMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N5O/c25-19-5-6-20(27)22(26)21(19)16(8-29)18-10-31-24-15(18)7-12(9-30-24)17-11-32-33(23(17)28)13-1-3-14(34)4-2-13/h5-7,9-11,13-14,16,34H,1-4H2,(H,30,31).

What are the key properties of 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile?

2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile has a molecular weight of 502.35 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichloro-3-fluorophenyl)-2-[5-[5-fluoro-1-(4-hydroxycyclohexyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetonitrile is sourced from PubChem (CID 58516025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).