2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide

C29H25F3N6O3 — CID 123235000

About 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide

2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide (PubChem CID 123235000) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide
• PubChem CID: 123235000
• Molecular Formula: C29H25F3N6O3
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.19
• IUPAC Name: 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide
• SMILES: N#Cc1ccnc(N2C(=O)CCC2CC(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
• InChI: InChI=1S/C29H25F3N6O3/c30-20-11-23(17-34-16-20)38(27(19-4-2-1-3-5-19)28(41)36-21-13-29(31,32)14-21)26(40)12-22-6-7-25(39)37(22)24-10-18(15-33)8-9-35-24/h1-5,8-11,16-17,21-22,27H,6-7,12-14H2,(H,36,41)
• InChIKey: JDHULIFTXXONRK-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide?

The IUPAC name of 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide (CID 123235000) is 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide.

What is the SMILES notation for 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide?

The canonical SMILES for 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide is N#Cc1ccnc(N2C(=O)CCC2CC(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1.

What is the InChIKey of 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide?

The InChIKey is JDHULIFTXXONRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c30-20-11-23(17-34-16-20)38(27(19-4-2-1-3-5-19)28(41)36-21-13-29(31,32)14-21)26(40)12-22-6-7-25(39)37(22)24-10-18(15-33)8-9-35-24/h1-5,8-11,16-17,21-22,27H,6-7,12-14H2,(H,36,41).

What are the key properties of 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide?

2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide has a molecular weight of 562.55 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-(4-cyano-2-pyridinyl)-5-oxopyrrolidin-2-yl]acetyl]-(5-fluoro-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-2-phenylacetamide is sourced from PubChem (CID 123235000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).