1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

C27H28F3N5O4S — CID 170414975

About 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 170414975) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 170414975
• Molecular Formula: C27H28F3N5O4S
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.18
• IUPAC Name: 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCc1nc(COc2ccc3c(c2)CCN3c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)cs1
• InChI: InChI=1S/C27H28F3N5O4S/c1-2-21-32-17(15-40-21)14-39-18-6-7-20-16(12-18)8-11-35(20)25-31-13-19(22(33-25)27(28,29)30)23(36)34-26(24(37)38)9-4-3-5-10-26/h6-7,12-13,15H,2-5,8-11,14H2,1H3,(H,34,36)(H,37,38)
• InChIKey: ZZFBMVKAUMZXAF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 170414975) is 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is CCc1nc(COc2ccc3c(c2)CCN3c2ncc(C(=O)NC3(C(=O)O)CCCCC3)c(C(F)(F)F)n2)cs1.

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

The InChIKey is ZZFBMVKAUMZXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-2-21-32-17(15-40-21)14-39-18-6-7-20-16(12-18)8-11-35(20)25-31-13-19(22(33-25)27(28,29)30)23(36)34-26(24(37)38)9-4-3-5-10-26/h6-7,12-13,15H,2-5,8-11,14H2,1H3,(H,34,36)(H,37,38).

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

1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 575.61 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[5-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-2,3-dihydroindol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170414975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).