3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide

C27H48F2N8O2 — CID 163622110

About 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 163622110) has the molecular formula C27H48F2N8O2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 163622110
• Molecular Formula: C27H48F2N8O2
• Molecular Weight: 554.73 g/mol
• Exact Mass: 554.39
• IUPAC Name: 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)[C@H]3CCCN3C)CC1)C(N)N)C2
• InChI: InChI=1S/C27H48F2N8O2/c1-3-27-7-6-17(28)16-37(27)21(13-27)22(24(30)31)25(38)33-19-15-32-14-18(29)23(19)35-9-11-36(12-10-35)26(39)20-5-4-8-34(20)2/h17-24,32H,3-16,30-31H2,1-2H3,(H,33,38)/t17?,18?,19?,20-,21?,22?,23?,27?/m1/s1
• InChIKey: HOZCOOPRPKSAAP-WKMUEBQHSA-N
• XLogP: -0.77
• TPSA: 123.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide (CID 163622110) is 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide is CCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)[C@H]3CCCN3C)CC1)C(N)N)C2.

What is the InChIKey of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is HOZCOOPRPKSAAP-WKMUEBQHSA-N. The full InChI is InChI=1S/C27H48F2N8O2/c1-3-27-7-6-17(28)16-37(27)21(13-27)22(24(30)31)25(38)33-19-15-32-14-18(29)23(19)35-9-11-36(12-10-35)26(39)20-5-4-8-34(20)2/h17-24,32H,3-16,30-31H2,1-2H3,(H,33,38)/t17?,18?,19?,20-,21?,22?,23?,27?/m1/s1.

What are the key properties of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 554.73 g/mol, XLogP of -0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 163622110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).