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

C29H45F2N9O3 — CID 129134507

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

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 129134507) has the molecular formula C29H45F2N9O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

• Compound Name: 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
• PubChem CID: 129134507
• Molecular Formula: C29H45F2N9O3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.36
• IUPAC Name: 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
• SMILES: CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCCCC3)CC2)CC1)C(N)N=O
• InChI: InChI=1S/C29H45F2N9O3/c1-37-18-20(30)15-34-27(37)24(26(32)36-43)28(41)35-23-17-33-16-22(31)25(23)39-11-5-19(6-12-39)29(42)40-13-7-21(8-14-40)38-9-3-2-4-10-38/h16-17,19-21,24,26-27,34H,2-15,18,32H2,1H3,(H,35,41)
• InChIKey: KHPVHHFSKASIRO-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide (CID 129134507) is 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide.

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

The canonical SMILES for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCC(N3CCCCC3)CC2)CC1)C(N)N=O.

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

The InChIKey is KHPVHHFSKASIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F2N9O3/c1-37-18-20(30)15-34-27(37)24(26(32)36-43)28(41)35-23-17-33-16-22(31)25(23)39-11-5-19(6-12-39)29(42)40-13-7-21(8-14-40)38-9-3-2-4-10-38/h16-17,19-21,24,26-27,34H,2-15,18,32H2,1H3,(H,35,41).

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

3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 605.74 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 129134507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).