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

C30H28F3N5O5 — CID 59452027

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

5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (PubChem CID 59452027) has the molecular formula C30H28F3N5O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• PubChem CID: 59452027
• Molecular Formula: C30H28F3N5O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.20
• IUPAC Name: 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
• SMILES: COC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5N)n4)cccc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C30H28F3N5O5/c1-42-29(41)37-14-12-20(13-15-37)19-10-8-18(9-11-19)17-43-26-21(4-2-5-23(26)30(31,32)33)24-6-3-7-25(36-24)38-27(34)22(16-35-38)28(39)40/h2-11,16,20H,12-15,17,34H2,1H3,(H,39,40)
• InChIKey: LWGRCFVJVPBHSP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid (CID 59452027) is 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-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-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is COC(=O)N1CCC(c2ccc(COc3c(-c4cccc(-n5ncc(C(=O)O)c5N)n4)cccc3C(F)(F)F)cc2)CC1.

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

The InChIKey is LWGRCFVJVPBHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O5/c1-42-29(41)37-14-12-20(13-15-37)19-10-8-18(9-11-19)17-43-26-21(4-2-5-23(26)30(31,32)33)24-6-3-7-25(36-24)38-27(34)22(16-35-38)28(39)40/h2-11,16,20H,12-15,17,34H2,1H3,(H,39,40).

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

5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid has a molecular weight of 595.58 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[6-[2-[[4-(1-methoxycarbonylpiperidin-4-yl)phenyl]methoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 59452027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).