3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C30H55F2N9O2 — CID 123955551

About 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123955551) has the molecular formula C30H55F2N9O2 and a molecular weight of 611.83 g/mol. Its IUPAC name is 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 123955551
• Molecular Formula: C30H55F2N9O2
• Molecular Weight: 611.83 g/mol
• Exact Mass: 611.44
• IUPAC Name: 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
• SMILES: CC(C)N1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)C(C3CCCCC3)N2)CC1
• InChI: InChI=1S/C30H55F2N9O2/c1-18(2)41-10-6-9-23(41)30(43)40-13-11-39(12-14-40)26-21(32)15-35-17-22(26)37-29(42)24(27(33)34)28-36-16-20(31)25(38-28)19-7-4-3-5-8-19/h18-28,35-36,38H,3-17,33-34H2,1-2H3,(H,37,42)
• InChIKey: KNAGLDTYHDYOJS-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 144.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.83
LogP ≤ 5	-0.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123955551) is 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CC(C)N1CCCC1C(=O)N1CCN(C2C(F)CNCC2NC(=O)C(C(N)N)C2NCC(F)C(C3CCCCC3)N2)CC1.

What is the InChIKey of 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is KNAGLDTYHDYOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55F2N9O2/c1-18(2)41-10-6-9-23(41)30(43)40-13-11-39(12-14-40)26-21(32)15-35-17-22(26)37-29(42)24(27(33)34)28-36-16-20(31)25(38-28)19-7-4-3-5-8-19/h18-28,35-36,38H,3-17,33-34H2,1-2H3,(H,37,42).

What are the key properties of 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 611.83 g/mol, XLogP of -0.54, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123955551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).