5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile

C22H19FN4O — CID 118606775

IUPAC5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C22H19FN4O/c1-22(2)10-17-19(18(28)11-22)21(20(27-17)13-5-7-25-8-6-13)26-15-3-4-16(23)14(9-15)12-24/h3-9,26-27H,10-11H2,1-2H3
InChIKeyWXKVTOBDQBYPRW-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.99
Rot. Bonds3

About 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile

5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile (PubChem CID 118606775) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile
PubChem CID118606775
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C22H19FN4O/c1-22(2)10-17-19(18(28)11-22)21(20(27-17)13-5-7-25-8-6-13)26-15-3-4-16(23)14(9-15)12-24/h3-9,26-27H,10-11H2,1-2H3
InChIKeyWXKVTOBDQBYPRW-UHFFFAOYSA-N
XLogP4.99
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile with MolForge

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Related Compounds

(9-ethyl-6,6-dimethyl-11-oxo-8-(pyridin-4-yl)-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
CID 127040273
7-cyano-4-(propan-2-ylamino)-N-(2-pyrrolidin-3-ylethyl)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070081
7-cyano-4-(ethylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070092
7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070114
7-cyano-4-(cyclobutylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
CID 166070118
2-Amino-3-benzoylindolizine-1-carbonitrile
CID 3612336
US10428044, Example 402
CID 118606696
Intermediate 1-10-7
CID 118606703
US10428044, Example 485
CID 118606728
Intermediate 1-2-37
CID 118606729
US10428044, Example 477
CID 118606749
US10428044, Example 322
CID 118606761

Frequently Asked Questions

What is the IUPAC name of 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile (CID 118606775) is 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile?
The InChIKey is WXKVTOBDQBYPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-22(2)10-17-19(18(28)11-22)21(20(27-17)13-5-7-25-8-6-13)26-15-3-4-16(23)14(9-15)12-24/h3-9,26-27H,10-11H2,1-2H3.
What are the key properties of 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile?
5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile has a molecular weight of 374.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,6-dimethyl-4-oxo-2-pyridin-4-yl-5,7-dihydro-1H-indol-3-yl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 118606775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).