3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H55F2N9O2 — CID 163980335

About 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 163980335) has the molecular formula C31H55F2N9O2 and a molecular weight of 623.84 g/mol. Its IUPAC name is 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 163980335
• Molecular Formula: C31H55F2N9O2
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.44
• IUPAC Name: 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(N3CCCCC3)C2)CC1)C1NCC(F)C(C2CCCC2)N1
• InChI: InChI=1S/C31H55F2N9O2/c32-22-15-37-29(39-26(22)19-6-2-3-7-19)25(28(34)35)30(43)38-24-16-36-14-23(33)27(24)41-12-8-20(9-13-41)31(44)42-17-21(18-42)40-10-4-1-5-11-40/h19-29,36-37,39H,1-18,34-35H2,(H,38,43)
• InChIKey: SXUSSOOGYFAUSJ-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 144.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	-0.53
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-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 163980335) is 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

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

The canonical SMILES for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CC(N3CCCCC3)C2)CC1)C1NCC(F)C(C2CCCC2)N1.

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

The InChIKey is SXUSSOOGYFAUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55F2N9O2/c32-22-15-37-29(39-26(22)19-6-2-3-7-19)25(28(34)35)30(43)38-24-16-36-14-23(33)27(24)41-12-8-20(9-13-41)31(44)42-17-21(18-42)40-10-4-1-5-11-40/h19-29,36-37,39H,1-18,34-35H2,(H,38,43).

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

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 623.84 g/mol, XLogP of -0.53, 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-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 163980335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).