1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C28H25FN4O4 — CID 172849434

About 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 172849434) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 172849434
• Molecular Formula: C28H25FN4O4
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cn(-c2ccc(-c3cccc(C4(C(=O)O)CC4)c3F)nc2)nc1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C28H25FN4O4/c1-17-16-33(32-25(17)31-27(36)37-18(2)19-7-4-3-5-8-19)20-11-12-23(30-15-20)21-9-6-10-22(24(21)29)28(13-14-28)26(34)35/h3-12,15-16,18H,13-14H2,1-2H3,(H,34,35)(H,31,32,36)
• InChIKey: XWEPAQOCTGPDPG-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 172849434) is 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cn(-c2ccc(-c3cccc(C4(C(=O)O)CC4)c3F)nc2)nc1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is XWEPAQOCTGPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-17-16-33(32-25(17)31-27(36)37-18(2)19-7-4-3-5-8-19)20-11-12-23(30-15-20)21-9-6-10-22(24(21)29)28(13-14-28)26(34)35/h3-12,15-16,18H,13-14H2,1-2H3,(H,34,35)(H,31,32,36).

What are the key properties of 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?

1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172849434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).