5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol

C34H34F6N6O4 — CID 144505382

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol (PubChem CID 144505382) has the molecular formula C34H34F6N6O4 and a molecular weight of 704.67 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol
• PubChem CID: 144505382
• Molecular Formula: C34H34F6N6O4
• Molecular Weight: 704.67 g/mol
• Exact Mass: 704.25
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol
• SMILES: C=C(C)O.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(CN3CCOCC3)c(C(F)(F)F)n2)ccc1F
• InChI: InChI=1S/C31H28F6N6O3.C3H6O/c32-21-10-18(11-22(33)14-21)12-26(28-23(2-1-5-39-28)19-3-4-25(34)24(13-19)30(38)45)40-27(44)17-43-16-20(29(41-43)31(35,36)37)15-42-6-8-46-9-7-42;1-3(2)4/h1-5,10-11,13-14,16,26H,6-9,12,15,17H2,(H2,38,45)(H,40,44);4H,1H2,2H3
• InChIKey: NBRLHAJTJBECHY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol (CID 144505382) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol is C=C(C)O.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(CN3CCOCC3)c(C(F)(F)F)n2)ccc1F.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol?

The InChIKey is NBRLHAJTJBECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N6O3.C3H6O/c32-21-10-18(11-22(33)14-21)12-26(28-23(2-1-5-39-28)19-3-4-25(34)24(13-19)30(38)45)40-27(44)17-43-16-20(29(41-43)31(35,36)37)15-42-6-8-46-9-7-42;1-3(2)4/h1-5,10-11,13-14,16,26H,6-9,12,15,17H2,(H2,38,45)(H,40,44);4H,1H2,2H3.

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol has a molecular weight of 704.67 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol is sourced from PubChem (CID 144505382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).