5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C27H20F7N5O2 — CID 89351015

About 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351015) has the molecular formula C27H20F7N5O2 and a molecular weight of 579.48 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351015
• Molecular Formula: C27H20F7N5O2
• Molecular Weight: 579.48 g/mol
• Exact Mass: 579.15
• IUPAC Name: 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)cc2C(F)F)ccc1F
• InChI: InChI=1S/C27H20F7N5O2/c28-15-6-13(7-16(29)10-15)8-20(37-23(40)12-39-22(26(33)34)11-21(38-39)25(31)32)24-17(2-1-5-36-24)14-3-4-19(30)18(9-14)27(35)41/h1-7,9-11,20,25-26H,8,12H2,(H2,35,41)(H,37,40)/t20-/m0/s1
• InChIKey: ACHVUIDVNZGNOR-FQEVSTJZSA-N
• XLogP: 5.44
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.48
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351015) is 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)cc2C(F)F)ccc1F.

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

The InChIKey is ACHVUIDVNZGNOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H20F7N5O2/c28-15-6-13(7-16(29)10-15)8-20(37-23(40)12-39-22(26(33)34)11-21(38-39)25(31)32)24-17(2-1-5-36-24)14-3-4-19(30)18(9-14)27(35)41/h1-7,9-11,20,25-26H,8,12H2,(H2,35,41)(H,37,40)/t20-/m0/s1.

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

5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 579.48 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).