N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C27H32F2N6O4 — CID 175565984

About N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175565984) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 175565984
• Molecular Formula: C27H32F2N6O4
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@@H](c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1)[C@@H]1CCCCO1
• InChI: InChI=1S/C27H32F2N6O4/c1-14-22(35-39-34-14)26(37)33-24(20-4-2-3-9-38-20)25-30-18-8-7-17(11-19(18)31-25)23(16-5-6-16)32-21(36)10-15-12-27(28,29)13-15/h7-8,11,15-16,20,23-24H,2-6,9-10,12-13H2,1H3,(H,30,31)(H,32,36)(H,33,37)/t20-,23?,24+/m0/s1
• InChIKey: RNESNVRJABITEP-OTHQKOMUSA-N
• XLogP: 4.30
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 175565984) is N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@@H](c1nc2ccc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2[nH]1)[C@@H]1CCCCO1.

What is the InChIKey of N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is RNESNVRJABITEP-OTHQKOMUSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-14-22(35-39-34-14)26(37)33-24(20-4-2-3-9-38-20)25-30-18-8-7-17(11-19(18)31-25)23(16-5-6-16)32-21(36)10-15-12-27(28,29)13-15/h7-8,11,15-16,20,23-24H,2-6,9-10,12-13H2,1H3,(H,30,31)(H,32,36)(H,33,37)/t20-,23?,24+/m0/s1.

What are the key properties of N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175565984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).