5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

C32H30F3N5O4 — CID 59451961

About 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid

5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 59451961) has the molecular formula C32H30F3N5O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 59451961
• Molecular Formula: C32H30F3N5O4
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.22
• IUPAC Name: 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: Nc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2)n1
• InChI: InChI=1S/C32H30F3N5O4/c33-32(34,35)25-4-1-3-23(26-5-2-6-27(38-26)40-29(36)24(17-37-40)31(42)43)28(25)44-18-19-7-9-20(10-8-19)21-13-15-39(16-14-21)30(41)22-11-12-22/h1-10,17,21-22H,11-16,18,36H2,(H,42,43)
• InChIKey: UDVBEQRBEDYOIG-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 59451961) is 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C(F)(F)F)c2OCc2ccc(C3CCN(C(=O)C4CC4)CC3)cc2)n1.

What is the InChIKey of 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The InChIKey is UDVBEQRBEDYOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O4/c33-32(34,35)25-4-1-3-23(26-5-2-6-27(38-26)40-29(36)24(17-37-40)31(42)43)28(25)44-18-19-7-9-20(10-8-19)21-13-15-39(16-14-21)30(41)22-11-12-22/h1-10,17,21-22H,11-16,18,36H2,(H,42,43).

What are the key properties of 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 605.62 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 59451961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).