[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite

C30H28F2N6O4S — CID 145211991

IUPAC[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OF)c(NSNC4CCOCC4)cc3[nH]2)c1N
InChIInChI=1S/C30H28F2N6O4S/c1-17-12-20(41-27-5-3-2-4-22(27)31)6-7-26(17)38-30(33)21(16-34-38)29(39)25-13-18-14-28(42-32)24(15-23(18)35-25)37-43-36-19-8-10-40-11-9-19/h2-7,12-16,19,35-37H,8-11,33H2,1H3
InChIKeyHWZUXORVVSDGHP-UHFFFAOYSA-N
MW606.66 g/mol
LogP6.41
Rot. Bonds10

About [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite

[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite (PubChem CID 145211991) has the molecular formula C30H28F2N6O4S and a molecular weight of 606.66 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite.

Molecular Properties

Compound Name[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
PubChem CID145211991
Molecular FormulaC30H28F2N6O4S
Molecular Weight606.66 g/mol
Exact Mass606.19
IUPAC Name[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
SMILESCc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OF)c(NSNC4CCOCC4)cc3[nH]2)c1N
InChIInChI=1S/C30H28F2N6O4S/c1-17-12-20(41-27-5-3-2-4-22(27)31)6-7-26(17)38-30(33)21(16-34-38)29(39)25-13-18-14-28(42-32)24(15-23(18)35-25)37-43-36-19-8-10-40-11-9-19/h2-7,12-16,19,35-37H,8-11,33H2,1H3
InChIKeyHWZUXORVVSDGHP-UHFFFAOYSA-N
XLogP6.41
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?
The IUPAC name of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite (CID 145211991) is [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite.
What is the SMILES notation for [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?
The canonical SMILES for [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite is Cc1cc(Oc2ccccc2F)ccc1-n1ncc(C(=O)c2cc3cc(OF)c(NSNC4CCOCC4)cc3[nH]2)c1N.
What is the InChIKey of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?
The InChIKey is HWZUXORVVSDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4S/c1-17-12-20(41-27-5-3-2-4-22(27)31)6-7-26(17)38-30(33)21(16-34-38)29(39)25-13-18-14-28(42-32)24(15-23(18)35-25)37-43-36-19-8-10-40-11-9-19/h2-7,12-16,19,35-37H,8-11,33H2,1H3.
What are the key properties of [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite?
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite has a molecular weight of 606.66 g/mol, XLogP of 6.41, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite is sourced from PubChem (CID 145211991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).