1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

C27H30F3N5O3 — CID 165140634

About 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165140634) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165140634
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: O=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)C1CC(F)CN1C(=O)CNC(=O)N1CCC1
• InChI: InChI=1S/C27H30F3N5O3/c28-20-11-22(35(16-20)23(36)15-32-26(38)34-9-4-10-34)25(37)33-24(17-5-2-1-3-6-17)21-8-7-18(14-31-21)19-12-27(29,30)13-19/h1-3,5-8,14,19-20,22,24H,4,9-13,15-16H2,(H,32,38)(H,33,37)
• InChIKey: YCEANMBZKLTEJK-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (CID 165140634) is 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccc(C2CC(F)(F)C2)cn1)C1CC(F)CN1C(=O)CNC(=O)N1CCC1.

What is the InChIKey of 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is YCEANMBZKLTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c28-20-11-22(35(16-20)23(36)15-32-26(38)34-9-4-10-34)25(37)33-24(17-5-2-1-3-6-17)21-8-7-18(14-31-21)19-12-27(29,30)13-19/h1-3,5-8,14,19-20,22,24H,4,9-13,15-16H2,(H,32,38)(H,33,37).

What are the key properties of 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azetidine-1-carbonylamino)acetyl]-N-[[5-(3,3-difluorocyclobutyl)-2-pyridinyl]-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165140634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).