3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C24H36F2N8O4 — CID 129134656

About 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 129134656) has the molecular formula C24H36F2N8O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• PubChem CID: 129134656
• Molecular Formula: C24H36F2N8O4
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.28
• IUPAC Name: 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• SMILES: COCC1CN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3C)CC2)C1
• InChI: InChI=1S/C24H36F2N8O4/c1-32-12-16(25)7-29-22(32)19(21(27)31-37)23(35)30-18-9-28-8-17(26)20(18)33-5-3-15(4-6-33)24(36)34-10-14(11-34)13-38-2/h8-9,14-16,19,21-22,29H,3-7,10-13,27H2,1-2H3,(H,30,35)
• InChIKey: DLPVROKOIPUMIK-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 145.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The IUPAC name of 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 129134656) is 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

What is the SMILES notation for 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The canonical SMILES for 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is COCC1CN(C(=O)C2CCN(c3c(F)cncc3NC(=O)C(C(N)N=O)C3NCC(F)CN3C)CC2)C1.

What is the InChIKey of 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The InChIKey is DLPVROKOIPUMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N8O4/c1-32-12-16(25)7-29-22(32)19(21(27)31-37)23(35)30-18-9-28-8-17(26)20(18)33-5-3-15(4-6-33)24(36)34-10-14(11-34)13-38-2/h8-9,14-16,19,21-22,29H,3-7,10-13,27H2,1-2H3,(H,30,35).

What are the key properties of 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 538.60 g/mol, XLogP of 0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[5-fluoro-4-[4-[3-(methoxymethyl)azetidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 129134656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).