3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide

C16H23F2N7O2 — CID 90382475

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide
SMILESNC(N=O)C(C(=O)Nc1cncc(F)c1N1CCCC1)C1NCC(F)CN1
InChIInChI=1S/C16H23F2N7O2/c17-9-5-21-15(22-6-9)12(14(19)24-27)16(26)23-11-8-20-7-10(18)13(11)25-3-1-2-4-25/h7-9,12,14-15,21-22H,1-6,19H2,(H,23,26)
InChIKeyHDAQIWMNNUADFP-UHFFFAOYSA-N
MW383.40 g/mol
LogP0.28
Rot. Bonds6

About 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide (PubChem CID 90382475) has the molecular formula C16H23F2N7O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide
PubChem CID90382475
Molecular FormulaC16H23F2N7O2
Molecular Weight383.40 g/mol
Exact Mass383.19
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide
SMILESNC(N=O)C(C(=O)Nc1cncc(F)c1N1CCCC1)C1NCC(F)CN1
InChIInChI=1S/C16H23F2N7O2/c17-9-5-21-15(22-6-9)12(14(19)24-27)16(26)23-11-8-20-7-10(18)13(11)25-3-1-2-4-25/h7-9,12,14-15,21-22H,1-6,19H2,(H,23,26)
InChIKeyHDAQIWMNNUADFP-UHFFFAOYSA-N
XLogP0.28
TPSA124.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide (CID 90382475) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide is NC(N=O)C(C(=O)Nc1cncc(F)c1N1CCCC1)C1NCC(F)CN1.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide?
The InChIKey is HDAQIWMNNUADFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N7O2/c17-9-5-21-15(22-6-9)12(14(19)24-27)16(26)23-11-8-20-7-10(18)13(11)25-3-1-2-4-25/h7-9,12,14-15,21-22H,1-6,19H2,(H,23,26).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide has a molecular weight of 383.40 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-(5-fluoro-4-pyrrolidin-1-yl-3-pyridinyl)-3-nitrosopropanamide is sourced from PubChem (CID 90382475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).