(2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C31H39F2N5O5 — CID 155919809

About (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155919809) has the molecular formula C31H39F2N5O5 and a molecular weight of 599.68 g/mol. Its IUPAC name is (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155919809
• Molecular Formula: C31H39F2N5O5
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.29
• IUPAC Name: (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: CC(=O)N1CCC(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4ccc(C)n4C(F)F)CCOc4cccc(c4)[C@H]3C2)CC1
• InChI: InChI=1S/C31H39F2N5O5/c1-20-7-8-27(38(20)31(32)33)30(42)36-12-4-11-34-28(40)26-19-37(29(41)22-9-13-35(14-10-22)21(2)39)18-25(26)23-5-3-6-24(17-23)43-16-15-36/h3,5-8,17,22,25-26,31H,4,9-16,18-19H2,1-2H3,(H,34,40)/t25-,26+/m1/s1
• InChIKey: SQAGPNGXQUJYDI-FTJBHMTQSA-N
• XLogP: 3.03
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155919809) is (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is CC(=O)N1CCC(C(=O)N2C[C@@H]3C(=O)NCCCN(C(=O)c4ccc(C)n4C(F)F)CCOc4cccc(c4)[C@H]3C2)CC1.

What is the InChIKey of (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is SQAGPNGXQUJYDI-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H39F2N5O5/c1-20-7-8-27(38(20)31(32)33)30(42)36-12-4-11-34-28(40)26-19-37(29(41)22-9-13-35(14-10-22)21(2)39)18-25(26)23-5-3-6-24(17-23)43-16-15-36/h3,5-8,17,22,25-26,31H,4,9-16,18-19H2,1-2H3,(H,34,40)/t25-,26+/m1/s1.

What are the key properties of (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 599.68 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(1-acetylpiperidine-4-carbonyl)-12-[1-(difluoromethyl)-5-methylpyrrole-2-carbonyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155919809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).