1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile

C25H20FN5O2S — CID 59699625

IUPAC1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C25H20FN5O2S/c26-18-4-1-3-17(13-18)16-31-21-6-7-28-15-20(21)23(19(14-27)24(31)32)29-8-10-30(11-9-29)25(33)22-5-2-12-34-22/h1-7,12-13,15H,8-11,16H2
InChIKeyFLAPFYATMYBIRY-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.48
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile

1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile (PubChem CID 59699625) has the molecular formula C25H20FN5O2S and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
PubChem CID59699625
Molecular FormulaC25H20FN5O2S
Molecular Weight473.53 g/mol
Exact Mass473.13
IUPAC Name1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C25H20FN5O2S/c26-18-4-1-3-17(13-18)16-31-21-6-7-28-15-20(21)23(19(14-27)24(31)32)29-8-10-30(11-9-29)25(33)22-5-2-12-34-22/h1-7,12-13,15H,8-11,16H2
InChIKeyFLAPFYATMYBIRY-UHFFFAOYSA-N
XLogP3.48
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile (CID 59699625) is 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile is N#Cc1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?
The InChIKey is FLAPFYATMYBIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O2S/c26-18-4-1-3-17(13-18)16-31-21-6-7-28-15-20(21)23(19(14-27)24(31)32)29-8-10-30(11-9-29)25(33)22-5-2-12-34-22/h1-7,12-13,15H,8-11,16H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?
1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile has a molecular weight of 473.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 59699625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).