5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine

C25H26F3N7O2S — CID 168945498

IUPAC5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine
SMILESCC(Oc1cc(-c2c(C=O)c(Nc3cnccn3)nn2C)ccc1NSC(F)F)c1ccc(F)cc1.CN
InChIInChI=1S/C24H21F3N6O2S.CH5N/c1-14(15-3-6-17(25)7-4-15)35-20-11-16(5-8-19(20)32-36-24(26)27)22-18(13-34)23(31-33(22)2)30-21-12-28-9-10-29-21;1-2/h3-14,24,32H,1-2H3,(H,29,30,31);2H2,1H3
InChIKeyRGESGENAXPBJMG-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.57
Rot. Bonds10

About 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine

5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine (PubChem CID 168945498) has the molecular formula C25H26F3N7O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine
PubChem CID168945498
Molecular FormulaC25H26F3N7O2S
Molecular Weight545.59 g/mol
Exact Mass545.18
IUPAC Name5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine
SMILESCC(Oc1cc(-c2c(C=O)c(Nc3cnccn3)nn2C)ccc1NSC(F)F)c1ccc(F)cc1.CN
InChIInChI=1S/C24H21F3N6O2S.CH5N/c1-14(15-3-6-17(25)7-4-15)35-20-11-16(5-8-19(20)32-36-24(26)27)22-18(13-34)23(31-33(22)2)30-21-12-28-9-10-29-21;1-2/h3-14,24,32H,1-2H3,(H,29,30,31);2H2,1H3
InChIKeyRGESGENAXPBJMG-UHFFFAOYSA-N
XLogP5.57
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine?
The IUPAC name of 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine (CID 168945498) is 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine.
What is the SMILES notation for 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine?
The canonical SMILES for 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine is CC(Oc1cc(-c2c(C=O)c(Nc3cnccn3)nn2C)ccc1NSC(F)F)c1ccc(F)cc1.CN.
What is the InChIKey of 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine?
The InChIKey is RGESGENAXPBJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S.CH5N/c1-14(15-3-6-17(25)7-4-15)35-20-11-16(5-8-19(20)32-36-24(26)27)22-18(13-34)23(31-33(22)2)30-21-12-28-9-10-29-21;1-2/h3-14,24,32H,1-2H3,(H,29,30,31);2H2,1H3.
What are the key properties of 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine?
5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine has a molecular weight of 545.59 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfanylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carbaldehyde;methanamine is sourced from PubChem (CID 168945498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).