tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C25H32F2N4O2 — CID 123860896

IUPACtert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC/C=C(C(\C)=N\C)/c1cc(N)cnc1C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F2N4O2/c1-7-8-20(15(2)29-6)21-13-19(28)14-30-23(21)22(31-24(32)33-25(3,4)5)11-16-9-17(26)12-18(27)10-16/h8-10,12-14,22H,7,11,28H2,1-6H3,(H,31,32)/b20-8+,29-15+
InChIKeyJONQWXGKWZQFGV-FNZMHEBPSA-N
MW458.55 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 123860896) has the molecular formula C25H32F2N4O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID123860896
Molecular FormulaC25H32F2N4O2
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Nametert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC/C=C(C(\C)=N\C)/c1cc(N)cnc1C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F2N4O2/c1-7-8-20(15(2)29-6)21-13-19(28)14-30-23(21)22(31-24(32)33-25(3,4)5)11-16-9-17(26)12-18(27)10-16/h8-10,12-14,22H,7,11,28H2,1-6H3,(H,31,32)/b20-8+,29-15+
InChIKeyJONQWXGKWZQFGV-FNZMHEBPSA-N
XLogP5.63
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 123860896) is tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC/C=C(C(\C)=N\C)/c1cc(N)cnc1C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is JONQWXGKWZQFGV-FNZMHEBPSA-N. The full InChI is InChI=1S/C25H32F2N4O2/c1-7-8-20(15(2)29-6)21-13-19(28)14-30-23(21)22(31-24(32)33-25(3,4)5)11-16-9-17(26)12-18(27)10-16/h8-10,12-14,22H,7,11,28H2,1-6H3,(H,31,32)/b20-8+,29-15+.
What are the key properties of tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 458.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 123860896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).