ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate

C17H15F4N5O2 — CID 146202070

IUPACethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)c(C#N)n2)c(F)c1N
InChIInChI=1S/C17H15F4N5O2/c1-2-28-16(27)26-12-6-5-11(14(18)15(12)23)24-8-9-3-4-10(17(19,20)21)13(7-22)25-9/h3-6,24H,2,8,23H2,1H3,(H,26,27)
InChIKeyDWVPGHGPMISHHG-UHFFFAOYSA-N
MW397.33 g/mol
LogP3.87
Rot. Bonds5

About ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate

ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate (PubChem CID 146202070) has the molecular formula C17H15F4N5O2 and a molecular weight of 397.33 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate
PubChem CID146202070
Molecular FormulaC17H15F4N5O2
Molecular Weight397.33 g/mol
Exact Mass397.12
IUPAC Nameethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)c(C#N)n2)c(F)c1N
InChIInChI=1S/C17H15F4N5O2/c1-2-28-16(27)26-12-6-5-11(14(18)15(12)23)24-8-9-3-4-10(17(19,20)21)13(7-22)25-9/h3-6,24H,2,8,23H2,1H3,(H,26,27)
InChIKeyDWVPGHGPMISHHG-UHFFFAOYSA-N
XLogP3.87
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate (CID 146202070) is ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)c(C#N)n2)c(F)c1N.
What is the InChIKey of ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate?
The InChIKey is DWVPGHGPMISHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N5O2/c1-2-28-16(27)26-12-6-5-11(14(18)15(12)23)24-8-9-3-4-10(17(19,20)21)13(7-22)25-9/h3-6,24H,2,8,23H2,1H3,(H,26,27).
What are the key properties of ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate?
ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate has a molecular weight of 397.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[[6-cyano-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3-fluorophenyl]carbamate is sourced from PubChem (CID 146202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).