N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

C27H27F3N4O3 — CID 165139436

About N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide

N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139436) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139436
• Molecular Formula: C27H27F3N4O3
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cnc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC(F)(F)C3)cn2)o1
• InChI: InChI=1S/C27H27F3N4O3/c1-16-13-32-23(37-16)10-24(35)34-15-20(28)9-22(34)26(36)33-25(17-5-3-2-4-6-17)21-8-7-18(14-31-21)19-11-27(29,30)12-19/h2-8,13-14,19-20,22,25H,9-12,15H2,1H3,(H,33,36)
• InChIKey: FNAUREXCQYLQJG-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139436) is N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is Cc1cnc(CC(=O)N2CC(F)CC2C(=O)NC(c2ccccc2)c2ccc(C3CC(F)(F)C3)cn2)o1.

What is the InChIKey of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FNAUREXCQYLQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-16-13-32-23(37-16)10-24(35)34-15-20(28)9-22(34)26(36)33-25(17-5-3-2-4-6-17)21-8-7-18(14-31-21)19-11-27(29,30)12-19/h2-8,13-14,19-20,22,25H,9-12,15H2,1H3,(H,33,36).

What are the key properties of N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide?

N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-(5-methyl-1,3-oxazol-2-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).