1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C31H33F3N6O4 — CID 170414952

About 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170414952) has the molecular formula C31H33F3N6O4 and a molecular weight of 610.64 g/mol. Its IUPAC name is 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 170414952
• Molecular Formula: C31H33F3N6O4
• Molecular Weight: 610.64 g/mol
• Exact Mass: 610.25
• IUPAC Name: 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: O=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CCc3cc(OC4CCN(c5ccccn5)CC4)ccc32)nc1C(F)(F)F
• InChI: InChI=1S/C31H33F3N6O4/c32-31(33,34)26-23(27(41)38-30(28(42)43)12-3-1-4-13-30)19-36-29(37-26)40-17-9-20-18-22(7-8-24(20)40)44-21-10-15-39(16-11-21)25-6-2-5-14-35-25/h2,5-8,14,18-19,21H,1,3-4,9-13,15-17H2,(H,38,41)(H,42,43)
• InChIKey: TVZIFMKGBKVKQF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170414952) is 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1cnc(N2CCc3cc(OC4CCN(c5ccccn5)CC4)ccc32)nc1C(F)(F)F.

What is the InChIKey of 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is TVZIFMKGBKVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O4/c32-31(33,34)26-23(27(41)38-30(28(42)43)12-3-1-4-13-30)19-36-29(37-26)40-17-9-20-18-22(7-8-24(20)40)44-21-10-15-39(16-11-21)25-6-2-5-14-35-25/h2,5-8,14,18-19,21H,1,3-4,9-13,15-17H2,(H,38,41)(H,42,43).

What are the key properties of 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid?

1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 610.64 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[5-(1-pyridin-2-ylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170414952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).