3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid

C26H20ClF2N3O3 — CID 166780117

About 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid

3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid (PubChem CID 166780117) has the molecular formula C26H20ClF2N3O3 and a molecular weight of 495.91 g/mol. Its IUPAC name is 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
• PubChem CID: 166780117
• Molecular Formula: C26H20ClF2N3O3
• Molecular Weight: 495.91 g/mol
• Exact Mass: 495.12
• IUPAC Name: 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(C(=O)O)c(Cl)c3)c3c(O)cc(F)cc32)ccc1F
• InChI: InChI=1S/C26H20ClF2N3O3/c1-13-8-16(4-5-18(13)29)32-19-10-15(28)11-20(33)22(19)21(24(32)26(2,3)6-7-30)14-9-17(27)23(25(34)35)31-12-14/h4-5,8-12,33H,6H2,1-3H3,(H,34,35)
• InChIKey: ZJPNBUNYBNMPDA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.91
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid (CID 166780117) is 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid is Cc1cc(-n2c(C(C)(C)CC#N)c(-c3cnc(C(=O)O)c(Cl)c3)c3c(O)cc(F)cc32)ccc1F.

What is the InChIKey of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?

The InChIKey is ZJPNBUNYBNMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N3O3/c1-13-8-16(4-5-18(13)29)32-19-10-15(28)11-20(33)22(19)21(24(32)26(2,3)6-7-30)14-9-17(27)23(25(34)35)31-12-14/h4-5,8-12,33H,6H2,1-3H3,(H,34,35).

What are the key properties of 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid?

3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 495.91 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-(1-cyano-2-methylpropan-2-yl)-6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166780117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).