3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide

C20H29F2N7O4 — CID 90382348

IUPAC3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide
SMILESNC(N=O)C(C(=O)Nc1cncc(F)c1OC1CCN(C2COC2)CC1)C1NCC(F)CN1
InChIInChI=1S/C20H29F2N7O4/c21-11-5-25-19(26-6-11)16(18(23)28-31)20(30)27-15-8-24-7-14(22)17(15)33-13-1-3-29(4-2-13)12-9-32-10-12/h7-8,11-13,16,18-19,25-26H,1-6,9-10,23H2,(H,27,30)
InChIKeyLJFLWECBTVMSGB-UHFFFAOYSA-N
MW469.49 g/mol
LogP-0.07
Rot. Bonds8

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

3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide (PubChem CID 90382348) has the molecular formula C20H29F2N7O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide.

Molecular Properties

Compound Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide
PubChem CID90382348
Molecular FormulaC20H29F2N7O4
Molecular Weight469.49 g/mol
Exact Mass469.22
IUPAC Name3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide
SMILESNC(N=O)C(C(=O)Nc1cncc(F)c1OC1CCN(C2COC2)CC1)C1NCC(F)CN1
InChIInChI=1S/C20H29F2N7O4/c21-11-5-25-19(26-6-11)16(18(23)28-31)20(30)27-15-8-24-7-14(22)17(15)33-13-1-3-29(4-2-13)12-9-32-10-12/h7-8,11-13,16,18-19,25-26H,1-6,9-10,23H2,(H,27,30)
InChIKeyLJFLWECBTVMSGB-UHFFFAOYSA-N
XLogP-0.07
TPSA143.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide with MolForge

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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-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide?
The IUPAC name of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide (CID 90382348) is 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide.
What is the SMILES notation for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide?
The canonical SMILES for 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide is NC(N=O)C(C(=O)Nc1cncc(F)c1OC1CCN(C2COC2)CC1)C1NCC(F)CN1.
What is the InChIKey of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide?
The InChIKey is LJFLWECBTVMSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N7O4/c21-11-5-25-19(26-6-11)16(18(23)28-31)20(30)27-15-8-24-7-14(22)17(15)33-13-1-3-29(4-2-13)12-9-32-10-12/h7-8,11-13,16,18-19,25-26H,1-6,9-10,23H2,(H,27,30).
What are the key properties of 3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide?
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide has a molecular weight of 469.49 g/mol, XLogP of -0.07, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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-[1-(oxetan-3-yl)piperidin-4-yl]oxy-3-pyridinyl]-3-nitrosopropanamide is sourced from PubChem (CID 90382348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).