3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide

C25H46F2N9O+ — CID 123961608

About 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123961608) has the molecular formula C25H46F2N9O+ and a molecular weight of 526.70 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide
• PubChem CID: 123961608
• Molecular Formula: C25H46F2N9O+
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.38
• IUPAC Name: 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCNC2)CC1)C1NCC(F)C[N+]1=C1CCCC1
• InChI: InChI=1S/C25H45F2N9O/c26-16-11-32-24(36(14-16)18-3-1-2-4-18)21(23(28)29)25(37)33-20-13-31-12-19(27)22(20)34-8-5-17(6-9-34)35-10-7-30-15-35/h16-17,19-24,30-32H,1-15,28-29H2/p+1
• InChIKey: KFEJSCPGQYWZDF-UHFFFAOYSA-O
• XLogP: -1.74
• TPSA: 126.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide (CID 123961608) is 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(N2CCNC2)CC1)C1NCC(F)C[N+]1=C1CCCC1.

What is the InChIKey of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide?

The InChIKey is KFEJSCPGQYWZDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H45F2N9O/c26-16-11-32-24(36(14-16)18-3-1-2-4-18)21(23(28)29)25(37)33-20-13-31-12-19(27)22(20)34-8-5-17(6-9-34)35-10-7-30-15-35/h16-17,19-24,30-32H,1-15,28-29H2/p+1.

What are the key properties of 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 526.70 g/mol, XLogP of -1.74, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123961608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).