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

C30H27F5N4O5 — CID 70853579

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

1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 70853579) has the molecular formula C30H27F5N4O5 and a molecular weight of 618.56 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 70853579
• Molecular Formula: C30H27F5N4O5
• Molecular Weight: 618.56 g/mol
• Exact Mass: 618.19
• IUPAC Name: 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: COC(=O)N1CCC(C2=CCC(COc3c(F)cc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)C=C2)CC1
• InChI: InChI=1S/C30H27F5N4O5/c1-43-29(42)38-11-9-19(10-12-38)18-7-5-17(6-8-18)16-44-26-21(13-20(31)14-23(26)32)24-3-2-4-25(37-24)39-27(30(33,34)35)22(15-36-39)28(40)41/h2-5,7-8,13-15,17,19H,6,9-12,16H2,1H3,(H,40,41)
• InChIKey: YXBGZGBWHYIJQM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 70853579) is 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is COC(=O)N1CCC(C2=CCC(COc3c(F)cc(F)cc3-c3cccc(-n4ncc(C(=O)O)c4C(F)(F)F)n3)C=C2)CC1.

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

The InChIKey is YXBGZGBWHYIJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N4O5/c1-43-29(42)38-11-9-19(10-12-38)18-7-5-17(6-8-18)16-44-26-21(13-20(31)14-23(26)32)24-3-2-4-25(37-24)39-27(30(33,34)35)22(15-36-39)28(40)41/h2-5,7-8,13-15,17,19H,6,9-12,16H2,1H3,(H,40,41).

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

1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 618.56 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3,5-difluoro-2-[[4-(1-methoxycarbonylpiperidin-4-yl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 70853579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).