4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile

C21H21FN4O3S — CID 90381291

IUPAC4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C(N)C1=C(Nc2ccnc(CF)c2)CCCC1=O
InChIInChI=1S/C21H21FN4O3S/c1-30(28,29)19-9-13(12-23)5-6-16(19)21(24)20-17(3-2-4-18(20)27)26-14-7-8-25-15(10-14)11-22/h5-10,21H,2-4,11,24H2,1H3,(H,25,26)
InChIKeyKCBKAOGCZPDFSL-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.95
Rot. Bonds6

About 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile

4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile (PubChem CID 90381291) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
PubChem CID90381291
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1cc(C#N)ccc1C(N)C1=C(Nc2ccnc(CF)c2)CCCC1=O
InChIInChI=1S/C21H21FN4O3S/c1-30(28,29)19-9-13(12-23)5-6-16(19)21(24)20-17(3-2-4-18(20)27)26-14-7-8-25-15(10-14)11-22/h5-10,21H,2-4,11,24H2,1H3,(H,25,26)
InChIKeyKCBKAOGCZPDFSL-UHFFFAOYSA-N
XLogP2.95
TPSA125.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile (CID 90381291) is 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile is CS(=O)(=O)c1cc(C#N)ccc1C(N)C1=C(Nc2ccnc(CF)c2)CCCC1=O.
What is the InChIKey of 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile?
The InChIKey is KCBKAOGCZPDFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-30(28,29)19-9-13(12-23)5-6-16(19)21(24)20-17(3-2-4-18(20)27)26-14-7-8-25-15(10-14)11-22/h5-10,21H,2-4,11,24H2,1H3,(H,25,26).
What are the key properties of 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile?
4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile has a molecular weight of 428.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[2-[[2-(fluoromethyl)-4-pyridinyl]amino]-6-oxocyclohexen-1-yl]methyl]-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 90381291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).