3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C26H39F2N9O3 — CID 90212022

About 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 90212022) has the molecular formula C26H39F2N9O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• PubChem CID: 90212022
• Molecular Formula: C26H39F2N9O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.31
• IUPAC Name: 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• SMILES: CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)C2CC3CCCCN3C2)CC1)C(N)N=O
• InChI: InChI=1S/C26H39F2N9O3/c1-34-15-17(27)11-31-24(34)21(23(29)33-40)25(38)32-20-13-30-12-19(28)22(20)35-6-8-36(9-7-35)26(39)16-10-18-4-2-3-5-37(18)14-16/h12-13,16-18,21,23-24,31H,2-11,14-15,29H2,1H3,(H,32,38)
• InChIKey: YEMDQUYCDFLRJO-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The IUPAC name of 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 90212022) is 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

What is the SMILES notation for 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The canonical SMILES for 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)C2CC3CCCCN3C2)CC1)C(N)N=O.

What is the InChIKey of 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The InChIKey is YEMDQUYCDFLRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2N9O3/c1-34-15-17(27)11-31-24(34)21(23(29)33-40)25(38)32-20-13-30-12-19(28)22(20)35-6-8-36(9-7-35)26(39)16-10-18-4-2-3-5-37(18)14-16/h12-13,16-18,21,23-24,31H,2-11,14-15,29H2,1H3,(H,32,38).

What are the key properties of 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 563.65 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[4-(1,2,3,5,6,7,8,8a-octahydroindolizine-2-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 90212022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).