[2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite

C25H19F3N6O3S — CID 145211824

IUPAC[2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4cnc(Oc5cccc(F)c5F)c(C)c4)c3N)cc2cc1OF
InChIInChI=1S/C25H19F3N6O3S/c1-12-6-14(10-30-25(12)36-20-5-3-4-16(26)22(20)27)34-24(29)15(11-31-34)23(35)19-7-13-8-21(37-28)18(33-38-2)9-17(13)32-19/h3-11,32-33H,29H2,1-2H3
InChIKeyODMNUFZGCBXEMX-UHFFFAOYSA-N
MW540.53 g/mol
LogP5.89
Rot. Bonds8

About [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite

[2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite (PubChem CID 145211824) has the molecular formula C25H19F3N6O3S and a molecular weight of 540.53 g/mol. Its IUPAC name is [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite.

Molecular Properties

Compound Name[2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite
PubChem CID145211824
Molecular FormulaC25H19F3N6O3S
Molecular Weight540.53 g/mol
Exact Mass540.12
IUPAC Name[2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4cnc(Oc5cccc(F)c5F)c(C)c4)c3N)cc2cc1OF
InChIInChI=1S/C25H19F3N6O3S/c1-12-6-14(10-30-25(12)36-20-5-3-4-16(26)22(20)27)34-24(29)15(11-31-34)23(35)19-7-13-8-21(37-28)18(33-38-2)9-17(13)32-19/h3-11,32-33H,29H2,1-2H3
InChIKeyODMNUFZGCBXEMX-UHFFFAOYSA-N
XLogP5.89
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite?
The IUPAC name of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite (CID 145211824) is [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite.
What is the SMILES notation for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite?
The canonical SMILES for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite is CSNc1cc2[nH]c(C(=O)c3cnn(-c4cnc(Oc5cccc(F)c5F)c(C)c4)c3N)cc2cc1OF.
What is the InChIKey of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite?
The InChIKey is ODMNUFZGCBXEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O3S/c1-12-6-14(10-30-25(12)36-20-5-3-4-16(26)22(20)27)34-24(29)15(11-31-34)23(35)19-7-13-8-21(37-28)18(33-38-2)9-17(13)32-19/h3-11,32-33H,29H2,1-2H3.
What are the key properties of [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite?
[2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite has a molecular weight of 540.53 g/mol, XLogP of 5.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[6-(2,3-difluorophenoxy)-5-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-(methylsulfanylamino)-1H-indol-5-yl] hypofluorite is sourced from PubChem (CID 145211824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).