3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

C14H18ClF3N6O3 — CID 90382537

IUPAC3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESNC(N=O)C(C(=O)Nc1cnccc1OCC(F)(F)F)C1NCC(Cl)CN1
InChIInChI=1S/C14H18ClF3N6O3/c15-7-3-21-12(22-4-7)10(11(19)24-26)13(25)23-8-5-20-2-1-9(8)27-6-14(16,17)18/h1-2,5,7,10-12,21-22H,3-4,6,19H2,(H,23,25)
InChIKeyVUROPZBOBFDFJZ-UHFFFAOYSA-N
MW410.78 g/mol
LogP0.75
Rot. Bonds7

About 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide

3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (PubChem CID 90382537) has the molecular formula C14H18ClF3N6O3 and a molecular weight of 410.78 g/mol. Its IUPAC name is 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
PubChem CID90382537
Molecular FormulaC14H18ClF3N6O3
Molecular Weight410.78 g/mol
Exact Mass410.11
IUPAC Name3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide
SMILESNC(N=O)C(C(=O)Nc1cnccc1OCC(F)(F)F)C1NCC(Cl)CN1
InChIInChI=1S/C14H18ClF3N6O3/c15-7-3-21-12(22-4-7)10(11(19)24-26)13(25)23-8-5-20-2-1-9(8)27-6-14(16,17)18/h1-2,5,7,10-12,21-22H,3-4,6,19H2,(H,23,25)
InChIKeyVUROPZBOBFDFJZ-UHFFFAOYSA-N
XLogP0.75
TPSA130.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.78
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[4-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]-2-(5-chloro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382353
3-amino-2-(5-chloro-1,3-diazinan-2-yl)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 90382419
3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide
CID 90212081
N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 153405710
3,3-diamino-2-[5-(cyanomethyl)-1,3-diazinan-2-yl]-N-(4-piperidin-4-yloxy-3-pyridinyl)propanamide
CID 90212011
3,3-diamino-2-[5-(1-cyanoethyl)-1,3-diazinan-2-yl]-N-(4-methoxy-3-pyridinyl)propanamide
CID 90212049
3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-3-nitrosopropanamide
CID 90382421
3-amino-N-[5-chloro-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanamide
CID 90382444
2-[1-(1-adamantyl)ethylamino]-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556726
3-amino-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[1-nitroso-2-(propan-2-ylamino)ethyl]-3-pyridinyl]propanamide
CID 129132806
3-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl chloride
CID 87259286
2-(2,4-difluoroanilino)-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556610

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The IUPAC name of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide (CID 90382537) is 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The canonical SMILES for 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is NC(N=O)C(C(=O)Nc1cnccc1OCC(F)(F)F)C1NCC(Cl)CN1.
What is the InChIKey of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
The InChIKey is VUROPZBOBFDFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N6O3/c15-7-3-21-12(22-4-7)10(11(19)24-26)13(25)23-8-5-20-2-1-9(8)27-6-14(16,17)18/h1-2,5,7,10-12,21-22H,3-4,6,19H2,(H,23,25).
What are the key properties of 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide?
3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide has a molecular weight of 410.78 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-chloro-1,3-diazinan-2-yl)-3-nitroso-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]propanamide is sourced from PubChem (CID 90382537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).