5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H23F3N6O2 — CID 71185051

About 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71185051) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71185051
• Molecular Formula: C29H23F3N6O2
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.18
• IUPAC Name: 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: N#Cc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)cc1C1CC1
• InChI: InChI=1S/C29H23F3N6O2/c30-19-8-16(9-20(31)12-19)10-25(36-27(39)15-38-14-23(17-3-4-17)26(13-33)37-38)28-21(2-1-7-35-28)18-5-6-24(32)22(11-18)29(34)40/h1-2,5-9,11-12,14,17,25H,3-4,10,15H2,(H2,34,40)(H,36,39)
• InChIKey: ANVJQJUBCBZTPS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 126.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71185051) is 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is N#Cc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)cc1C1CC1.

What is the InChIKey of 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is ANVJQJUBCBZTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c30-19-8-16(9-20(31)12-19)10-25(36-27(39)15-38-14-23(17-3-4-17)26(13-33)37-38)28-21(2-1-7-35-28)18-5-6-24(32)22(11-18)29(34)40/h1-2,5-9,11-12,14,17,25H,3-4,10,15H2,(H2,34,40)(H,36,39).

What are the key properties of 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 544.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[[2-(3-cyano-4-cyclopropylpyrazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71185051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).