4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol

C22H19F4N5S — CID 143929399

IUPAC4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol
SMILESCCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N)c2F)n1.Fc1ccc(F)c(S)c1
InChIInChI=1S/C16H15F2N5.C6H4F2S/c1-2-23-8-10(9-5-6-21-13(20)7-9)16(22-23)14-11(17)3-4-12(19)15(14)18;7-4-1-2-5(8)6(9)3-4/h3-8H,2,19H2,1H3,(H2,20,21);1-3,9H
InChIKeyADURIDPWWFIIOG-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.33
Rot. Bonds3

About 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol

4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol (PubChem CID 143929399) has the molecular formula C22H19F4N5S and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol.

Molecular Properties

Compound Name4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol
PubChem CID143929399
Molecular FormulaC22H19F4N5S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol
SMILESCCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N)c2F)n1.Fc1ccc(F)c(S)c1
InChIInChI=1S/C16H15F2N5.C6H4F2S/c1-2-23-8-10(9-5-6-21-13(20)7-9)16(22-23)14-11(17)3-4-12(19)15(14)18;7-4-1-2-5(8)6(9)3-4/h3-8H,2,19H2,1H3,(H2,20,21);1-3,9H
InChIKeyADURIDPWWFIIOG-UHFFFAOYSA-N
XLogP5.33
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol?
The IUPAC name of 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol (CID 143929399) is 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol.
What is the SMILES notation for 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol?
The canonical SMILES for 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol is CCn1cc(-c2ccnc(N)c2)c(-c2c(F)ccc(N)c2F)n1.Fc1ccc(F)c(S)c1.
What is the InChIKey of 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol?
The InChIKey is ADURIDPWWFIIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5.C6H4F2S/c1-2-23-8-10(9-5-6-21-13(20)7-9)16(22-23)14-11(17)3-4-12(19)15(14)18;7-4-1-2-5(8)6(9)3-4/h3-8H,2,19H2,1H3,(H2,20,21);1-3,9H.
What are the key properties of 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol?
4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol has a molecular weight of 461.49 g/mol, XLogP of 5.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-amino-2,6-difluorophenyl)-1-ethylpyrazol-4-yl]pyridin-2-amine;2,5-difluorobenzenethiol is sourced from PubChem (CID 143929399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).