2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

C24H22F2N4O2 — CID 23740718

IUPAC2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccccc2F)C(C#N)=C(N)O1
InChIInChI=1S/C24H22F2N4O2/c1-15-21(22(19(14-27)23(28)32-15)18-4-2-3-5-20(18)26)24(31)30-12-10-29(11-13-30)17-8-6-16(25)7-9-17/h2-9,22H,10-13,28H2,1H3
InChIKeyZSTYYCLRWSDPGD-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.40
Rot. Bonds3

About 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile

2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 23740718) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID23740718
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccccc2F)C(C#N)=C(N)O1
InChIInChI=1S/C24H22F2N4O2/c1-15-21(22(19(14-27)23(28)32-15)18-4-2-3-5-20(18)26)24(31)30-12-10-29(11-13-30)17-8-6-16(25)7-9-17/h2-9,22H,10-13,28H2,1H3
InChIKeyZSTYYCLRWSDPGD-UHFFFAOYSA-N
XLogP3.40
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Fluorophenyl)-4-(3-phenylbutanoyl)piperazine
CID 2915755
4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
CID 70688809
2-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl]benzonitrile
CID 70693035
trans-(1R,2R)-N-[cyano(phenyl)methyl]-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71460574
4-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]benzonitrile
CID 90654715
1-[4-(4-Fluorophenyl)piperazinyl]-3-phenylbutan-1-one
CID 2913943
2-amino-5-oxo-4,7-diphenyl-6,8-dihydro-4H-pyrano[2,3-c]pyridine-3-carbonitrile
CID 60155465
2-{4-[3-(3,4-Difluorophenyl)propanoyl]-2-oxo-1-piperazinyl}benzonitrile
CID 70708727
4H-Pyran-3-carboxamide, 6-amino-5-cyano-4-cyclohexyl-2-methyl-N-phenyl-
CID 611479
US12459899, Example 128
CID 156317907
US12459899, Example 134
CID 156317910
US12459899, Example 136
CID 156317911

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 23740718) is 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccccc2F)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is ZSTYYCLRWSDPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-15-21(22(19(14-27)23(28)32-15)18-4-2-3-5-20(18)26)24(31)30-12-10-29(11-13-30)17-8-6-16(25)7-9-17/h2-9,22H,10-13,28H2,1H3.
What are the key properties of 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 436.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-fluorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 23740718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).