tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C22H23FN4O3 — CID 89434330

IUPACtert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(Oc3ccc(N)cc3F)ccnc2C#N)CC1
InChIInChI=1S/C22H23FN4O3/c1-22(2,3)30-21(28)27-10-7-14(8-11-27)20-17(13-24)26-9-6-19(20)29-18-5-4-15(25)12-16(18)23/h4-7,9,12H,8,10-11,25H2,1-3H3
InChIKeyYORPWVCDMZULSW-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 89434330) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID89434330
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Nametert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(Oc3ccc(N)cc3F)ccnc2C#N)CC1
InChIInChI=1S/C22H23FN4O3/c1-22(2,3)30-21(28)27-10-7-14(8-11-27)20-17(13-24)26-9-6-19(20)29-18-5-4-15(25)12-16(18)23/h4-7,9,12H,8,10-11,25H2,1-3H3
InChIKeyYORPWVCDMZULSW-UHFFFAOYSA-N
XLogP4.49
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-cyano-4-[2-fluoro-4-[[7-(4-fluorophenyl)-6-methyl-8-oxo-2,7-naphthyridin-1-yl]amino]phenoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 89434328
tert-butyl 4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59457665
tert-butyl 4-[2-(2,4-difluorophenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68877796
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(6-amino-5-fluoro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170340824
tert-butyl 4-(4-amino-2-chlorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162725975
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-[4-(5-amino-2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897275
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 89434330) is tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(Oc3ccc(N)cc3F)ccnc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YORPWVCDMZULSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-22(2,3)30-21(28)27-10-7-14(8-11-27)20-17(13-24)26-9-6-19(20)29-18-5-4-15(25)12-16(18)23/h4-7,9,12H,8,10-11,25H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-amino-2-fluorophenoxy)-2-cyano-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 89434330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).