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

C24H21Cl2FN4O2 — CID 2839020

IUPAC2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H21Cl2FN4O2/c1-14-21(22(18(13-28)23(29)33-14)15-2-7-19(25)20(26)12-15)24(32)31-10-8-30(9-11-31)17-5-3-16(27)4-6-17/h2-7,12,22H,8-11,29H2,1H3
InChIKeyAPRJKPZCCRZJTN-UHFFFAOYSA-N
MW487.36 g/mol
LogP4.56
Rot. Bonds3

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

2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 2839020) has the molecular formula C24H21Cl2FN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
PubChem CID2839020
Molecular FormulaC24H21Cl2FN4O2
Molecular Weight487.36 g/mol
Exact Mass486.10
IUPAC Name2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(N)O1
InChIInChI=1S/C24H21Cl2FN4O2/c1-14-21(22(18(13-28)23(29)33-14)15-2-7-19(25)20(26)12-15)24(32)31-10-8-30(9-11-31)17-5-3-16(27)4-6-17/h2-7,12,22H,8-11,29H2,1H3
InChIKeyAPRJKPZCCRZJTN-UHFFFAOYSA-N
XLogP4.56
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile (CID 2839020) is 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(N)O1.
What is the InChIKey of 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is APRJKPZCCRZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O2/c1-14-21(22(18(13-28)23(29)33-14)15-2-7-19(25)20(26)12-15)24(32)31-10-8-30(9-11-31)17-5-3-16(27)4-6-17/h2-7,12,22H,8-11,29H2,1H3.
What are the key properties of 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile?
2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 487.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dichlorophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 2839020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).