2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C39H44F5N5O5 — CID 170415216

About 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415216) has the molecular formula C39H44F5N5O5 and a molecular weight of 757.80 g/mol. Its IUPAC name is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• PubChem CID: 170415216
• Molecular Formula: C39H44F5N5O5
• Molecular Weight: 757.80 g/mol
• Exact Mass: 757.33
• IUPAC Name: 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(C5COC5)CC4)ccc23)nc1C(F)(F)F
• InChI: InChI=1S/C39H44F5N5O5/c40-37(41)7-3-25(4-8-37)49-18-31(29-2-1-28(16-32(29)49)54-27-5-9-48(10-6-27)26-19-53-20-26)34-45-17-30(33(46-34)39(42,43)44)35(50)47-38(36(51)52)23-12-21-11-22(14-23)15-24(38)13-21/h1-2,16-18,21-27H,3-15,19-20H2,(H,47,50)(H,51,52)
• InChIKey: ZUXYNSJNXWPMRL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.80
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The IUPAC name of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415216) is 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

What is the SMILES notation for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The canonical SMILES for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OC4CCN(C5COC5)CC4)ccc23)nc1C(F)(F)F.

What is the InChIKey of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

The InChIKey is ZUXYNSJNXWPMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F5N5O5/c40-37(41)7-3-25(4-8-37)49-18-31(29-2-1-28(16-32(29)49)54-27-5-9-48(10-6-27)26-19-53-20-26)34-45-17-30(33(46-34)39(42,43)44)35(50)47-38(36(51)52)23-12-21-11-22(14-23)15-24(38)13-21/h1-2,16-18,21-27H,3-15,19-20H2,(H,47,50)(H,51,52).

What are the key properties of 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?

2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 757.80 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).