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

C31H29F6N5O2 — CID 90162499

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

5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162499) has the molecular formula C31H29F6N5O2 and a molecular weight of 617.59 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 90162499
• Molecular Formula: C31H29F6N5O2
• Molecular Weight: 617.59 g/mol
• Exact Mass: 617.22
• IUPAC Name: 5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)(C)C)cc2C(F)(F)F)ccc1F
• InChI: InChI=1S/C31H29F6N5O2/c1-30(2,3)25-15-26(31(35,36)37)42(41-25)16-27(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(6-5-9-39-28)18-7-8-23(34)22(13-18)29(44)38-4/h5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43)/t24-/m0/s1
• InChIKey: XXOOPGTYKJDSAV-DEOSSOPVSA-N
• XLogP: 6.14
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	6.14
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-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162499) is 5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

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

The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)(C)C)cc2C(F)(F)F)ccc1F.

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

The InChIKey is XXOOPGTYKJDSAV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29F6N5O2/c1-30(2,3)25-15-26(31(35,36)37)42(41-25)16-27(43)40-24(12-17-10-19(32)14-20(33)11-17)28-21(6-5-9-39-28)18-7-8-23(34)22(13-18)29(44)38-4/h5-11,13-15,24H,12,16H2,1-4H3,(H,38,44)(H,40,43)/t24-/m0/s1.

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

5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 617.59 g/mol, XLogP of 6.14, 8 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-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).