propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate

C32H28F2N6O3 — CID 146466219

IUPACpropan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
SMILESCC(C)OC(=O)C1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H28F2N6O3/c1-19(2)43-32(42)27-18-39(30-25(17-36)31(41)38(3)26-13-12-24(16-35)37-28(26)30)14-15-40(27)29(20-4-8-22(33)9-5-20)21-6-10-23(34)11-7-21/h4-13,19,27,29H,14-15,18H2,1-3H3
InChIKeyZOTWQVHVXMYMSY-UHFFFAOYSA-N
MW582.61 g/mol
LogP4.19
Rot. Bonds6

About propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate

propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate (PubChem CID 146466219) has the molecular formula C32H28F2N6O3 and a molecular weight of 582.61 g/mol. Its IUPAC name is propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
PubChem CID146466219
Molecular FormulaC32H28F2N6O3
Molecular Weight582.61 g/mol
Exact Mass582.22
IUPAC Namepropan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
SMILESCC(C)OC(=O)C1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C32H28F2N6O3/c1-19(2)43-32(42)27-18-39(30-25(17-36)31(41)38(3)26-13-12-24(16-35)37-28(26)30)14-15-40(27)29(20-4-8-22(33)9-5-20)21-6-10-23(34)11-7-21/h4-13,19,27,29H,14-15,18H2,1-3H3
InChIKeyZOTWQVHVXMYMSY-UHFFFAOYSA-N
XLogP4.19
TPSA115.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
The IUPAC name of propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate (CID 146466219) is propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
The canonical SMILES for propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate is CC(C)OC(=O)C1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
The InChIKey is ZOTWQVHVXMYMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O3/c1-19(2)43-32(42)27-18-39(30-25(17-36)31(41)38(3)26-13-12-24(16-35)37-28(26)30)14-15-40(27)29(20-4-8-22(33)9-5-20)21-6-10-23(34)11-7-21/h4-13,19,27,29H,14-15,18H2,1-3H3.
What are the key properties of propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate?
propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate has a molecular weight of 582.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate is sourced from PubChem (CID 146466219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).