5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C32H29F8N5O2 — CID 129128558

About 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 129128558) has the molecular formula C32H29F8N5O2 and a molecular weight of 667.60 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 129128558
• Molecular Formula: C32H29F8N5O2
• Molecular Weight: 667.60 g/mol
• Exact Mass: 667.22
• IUPAC Name: 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CCCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1nc(C(F)(F)F)cc1C(F)F
• InChI: InChI=1S/C32H29F8N5O2/c1-3-4-7-25(45-26(29(36)37)16-27(44-45)32(38,39)40)31(47)43-24(13-17-11-19(33)15-20(34)12-17)28-21(6-5-10-42-28)18-8-9-23(35)22(14-18)30(46)41-2/h5-6,8-12,14-16,24-25,29H,3-4,7,13H2,1-2H3,(H,41,46)(H,43,47)/t24-,25-/m0/s1
• InChIKey: JVXXCNPDTLCTNE-DQEYMECFSA-N
• XLogP: 7.51
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 129128558) is 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CCCC[C@@H](C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1)n1nc(C(F)(F)F)cc1C(F)F.

What is the InChIKey of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is JVXXCNPDTLCTNE-DQEYMECFSA-N. The full InChI is InChI=1S/C32H29F8N5O2/c1-3-4-7-25(45-26(29(36)37)16-27(44-45)32(38,39)40)31(47)43-24(13-17-11-19(33)15-20(34)12-17)28-21(6-5-10-42-28)18-8-9-23(35)22(14-18)30(46)41-2/h5-6,8-12,14-16,24-25,29H,3-4,7,13H2,1-2H3,(H,41,46)(H,43,47)/t24-,25-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 667.60 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[(2S)-2-[5-(difluoromethyl)-3-(trifluoromethyl)pyrazol-1-yl]hexanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 129128558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).