5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H26F5N5O2 — CID 123230000

About 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 123230000) has the molecular formula C29H26F5N5O2 and a molecular weight of 571.55 g/mol. Its IUPAC name is 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 123230000
• Molecular Formula: C29H26F5N5O2
• Molecular Weight: 571.55 g/mol
• Exact Mass: 571.20
• IUPAC Name: 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: CCC(C(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(C)(F)F)cn1
• InChI: InChI=1S/C29H26F5N5O2/c1-3-25(39-15-18(14-37-39)29(2,33)34)28(41)38-24(11-16-9-19(30)13-20(31)10-16)26-21(5-4-8-36-26)17-6-7-23(32)22(12-17)27(35)40/h4-10,12-15,24-25H,3,11H2,1-2H3,(H2,35,40)(H,38,41)
• InChIKey: CUQLACCZUWEHHG-UHFFFAOYSA-N
• XLogP: 5.62
• 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	571.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 123230000) is 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CCC(C(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1)n1cc(C(C)(F)F)cn1.

What is the InChIKey of 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is CUQLACCZUWEHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5N5O2/c1-3-25(39-15-18(14-37-39)29(2,33)34)28(41)38-24(11-16-9-19(30)13-20(31)10-16)26-21(5-4-8-36-26)17-6-7-23(32)22(12-17)27(35)40/h4-10,12-15,24-25H,3,11H2,1-2H3,(H2,35,40)(H,38,41).

What are the key properties of 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 571.55 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[2-[4-(1,1-difluoroethyl)pyrazol-1-yl]butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 123230000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).