tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate

C31H27FN4O2 — CID 86655166

IUPACtert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-n2c3ccccc3c3c(-c4ccc(C#N)nc4)cccc32)cc1NCCF
InChIInChI=1S/C31H27FN4O2/c1-31(2,3)38-30(37)24-14-13-22(17-26(24)34-16-15-32)36-27-9-5-4-7-25(27)29-23(8-6-10-28(29)36)20-11-12-21(18-33)35-19-20/h4-14,17,19,34H,15-16H2,1-3H3
InChIKeyMWMPHHLRTDTGCW-UHFFFAOYSA-N
MW506.58 g/mol
LogP7.05
Rot. Bonds6

About tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate

tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate (PubChem CID 86655166) has the molecular formula C31H27FN4O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate
PubChem CID86655166
Molecular FormulaC31H27FN4O2
Molecular Weight506.58 g/mol
Exact Mass506.21
IUPAC Nametert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-n2c3ccccc3c3c(-c4ccc(C#N)nc4)cccc32)cc1NCCF
InChIInChI=1S/C31H27FN4O2/c1-31(2,3)38-30(37)24-14-13-22(17-26(24)34-16-15-32)36-27-9-5-4-7-25(27)29-23(8-6-10-28(29)36)20-11-12-21(18-33)35-19-20/h4-14,17,19,34H,15-16H2,1-3H3
InChIKeyMWMPHHLRTDTGCW-UHFFFAOYSA-N
XLogP7.05
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(oxan-4-ylamino)benzoic acid
CID 67308120
5-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146543012
4-[3-[9-(4-cyanophenyl)carbazol-4-yl]carbazol-9-yl]benzonitrile
CID 122384230
5-[6-(2-carbazol-9-ylphenyl)-2-pyridinyl]pyridine-2-carbonitrile
CID 146542879
2-(9-phenylcarbazol-3-yl)-4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 122414489
N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 143871378
4-(4-quinolin-3-ylcarbazol-9-yl)-2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzamide
CID 58338310
2-[(3-amino-3-oxopropyl)amino]-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide
CID 58338225
3-[(2-hydroxy-2-methylpropyl)amino]-5-(4-quinolin-3-ylcarbazol-9-yl)pyridine-2-carboxamide
CID 58338206
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-4-yl]carbazole
CID 146187387
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
3-[6-(9-phenylcarbazol-4-yl)pyrido[2,3-b]indol-9-yl]benzonitrile
CID 132917496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate?
The IUPAC name of tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate (CID 86655166) is tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate.
What is the SMILES notation for tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate?
The canonical SMILES for tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate is CC(C)(C)OC(=O)c1ccc(-n2c3ccccc3c3c(-c4ccc(C#N)nc4)cccc32)cc1NCCF.
What is the InChIKey of tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate?
The InChIKey is MWMPHHLRTDTGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2/c1-31(2,3)38-30(37)24-14-13-22(17-26(24)34-16-15-32)36-27-9-5-4-7-25(27)29-23(8-6-10-28(29)36)20-11-12-21(18-33)35-19-20/h4-14,17,19,34H,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate?
tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate has a molecular weight of 506.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-cyano-3-pyridinyl)carbazol-9-yl]-2-(2-fluoroethylamino)benzoate is sourced from PubChem (CID 86655166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).