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

C31H55F2N9O2 — CID 155150617

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

3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide (PubChem CID 155150617) has the molecular formula C31H55F2N9O2 and a molecular weight of 623.84 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide
• PubChem CID: 155150617
• Molecular Formula: C31H55F2N9O2
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.44
• IUPAC Name: 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCC3)CC2)CC1)C1(C2CCCC2)NCC(F)CN1
• InChI: InChI=1S/C31H55F2N9O2/c32-22-16-37-31(38-17-22,21-4-1-2-5-21)26(28(34)35)29(43)39-25-19-36-18-24(33)27(25)41-12-6-20(7-13-41)30(44)42-14-8-23(9-15-42)40-10-3-11-40/h20-28,36-38H,1-19,34-35H2,(H,39,43)
• InChIKey: QOOCNLAOWIEFRB-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-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide (CID 155150617) is 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide.

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

The canonical SMILES for 3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCC3)CC2)CC1)C1(C2CCCC2)NCC(F)CN1.

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

The InChIKey is QOOCNLAOWIEFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55F2N9O2/c32-22-16-37-31(38-17-22,21-4-1-2-5-21)26(28(34)35)29(43)39-25-19-36-18-24(33)27(25)41-12-6-20(7-13-41)30(44)42-14-8-23(9-15-42)40-10-3-11-40/h20-28,36-38H,1-19,34-35H2,(H,39,43).

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

3,3-diamino-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-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-N-[4-[4-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(2-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)propanamide is sourced from PubChem (CID 155150617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).