6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C30H36F2N4O4 — CID 170421195

About 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170421195) has the molecular formula C30H36F2N4O4 and a molecular weight of 554.64 g/mol. Its IUPAC name is 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170421195
• Molecular Formula: C30H36F2N4O4
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.27
• IUPAC Name: 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)CC4CC(C)CC3C4)c(C(C)(F)F)n2)c2ccc(O)cc21
• InChI: InChI=1S/C30H36F2N4O4/c1-5-19(6-2)36-15-23(21-8-7-20(37)12-24(21)36)26-33-14-22(25(34-26)29(4,31)32)27(38)35-30(28(39)40)13-17-9-16(3)10-18(30)11-17/h7-8,12,14-19,37H,5-6,9-11,13H2,1-4H3,(H,35,38)(H,39,40)
• InChIKey: NFUYEOPAWVGNPS-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 117.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170421195) is 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is CCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)CC4CC(C)CC3C4)c(C(C)(F)F)n2)c2ccc(O)cc21.

What is the InChIKey of 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is NFUYEOPAWVGNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N4O4/c1-5-19(6-2)36-15-23(21-8-7-20(37)12-24(21)36)26-33-14-22(25(34-26)29(4,31)32)27(38)35-30(28(39)40)13-17-9-16(3)10-18(30)11-17/h7-8,12,14-19,37H,5-6,9-11,13H2,1-4H3,(H,35,38)(H,39,40).

What are the key properties of 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?

6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 6.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(1,1-difluoroethyl)-2-(6-hydroxy-1-pentan-3-ylindol-3-yl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170421195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).