2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C40H49F4N5O4 — CID 170416000

About 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170416000) has the molecular formula C40H49F4N5O4 and a molecular weight of 739.86 g/mol. Its IUPAC name is 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170416000
• Molecular Formula: C40H49F4N5O4
• Molecular Weight: 739.86 g/mol
• Exact Mass: 739.37
• IUPAC Name: 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: CCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(OC3CCC(N4CC(F)(F)C4)CC3)cc21
• InChI: InChI=1S/C40H49F4N5O4/c1-4-26(5-2)49-19-32(30-11-10-29(17-33(30)49)53-28-8-6-27(7-9-28)48-20-39(43,44)21-48)35-45-18-31(34(46-35)38(3,41)42)36(50)47-40(37(51)52)24-13-22-12-23(15-24)16-25(40)14-22/h10-11,17-19,22-28H,4-9,12-16,20-21H2,1-3H3,(H,47,50)(H,51,52)
• InChIKey: MWAWORUSRNJPTQ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.86
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170416000) is 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is CCC(CC)n1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(C)(F)F)n2)c2ccc(OC3CCC(N4CC(F)(F)C4)CC3)cc21.

What is the InChIKey of 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is MWAWORUSRNJPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F4N5O4/c1-4-26(5-2)49-19-32(30-11-10-29(17-33(30)49)53-28-8-6-27(7-9-28)48-20-39(43,44)21-48)35-45-18-31(34(46-35)38(3,41)42)36(50)47-40(37(51)52)24-13-22-12-23(15-24)16-25(40)14-22/h10-11,17-19,22-28H,4-9,12-16,20-21H2,1-3H3,(H,47,50)(H,51,52).

What are the key properties of 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 739.86 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170416000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).