5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H23F6N5O2 — CID 118352896

About 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118352896) has the molecular formula C29H23F6N5O2 and a molecular weight of 587.52 g/mol. Its IUPAC name is 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 118352896
• Molecular Formula: C29H23F6N5O2
• Molecular Weight: 587.52 g/mol
• Exact Mass: 587.18
• IUPAC Name: 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)ccc1F
• InChI: InChI=1S/C29H23F6N5O2/c30-18-8-15(9-19(31)12-18)10-23(27-20(2-1-7-37-27)17-5-6-22(32)21(11-17)28(36)42)38-26(41)14-40-24(16-3-4-16)13-25(39-40)29(33,34)35/h1-2,5-9,11-13,16,23H,3-4,10,14H2,(H2,36,42)(H,38,41)
• InChIKey: CZYVQXSPTIJGCE-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 118352896) is 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)ccc1F.

What is the InChIKey of 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is CZYVQXSPTIJGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N5O2/c30-18-8-15(9-19(31)12-18)10-23(27-20(2-1-7-37-27)17-5-6-22(32)21(11-17)28(36)42)38-26(41)14-40-24(16-3-4-16)13-25(39-40)29(33,34)35/h1-2,5-9,11-13,16,23H,3-4,10,14H2,(H2,36,42)(H,38,41).

What are the key properties of 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 587.52 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118352896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).