[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

C26H21F2N5O2S — CID 145211383

IUPAC[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc2cc1F
InChIInChI=1S/C26H21F2N5O2S/c1-14-9-16(35-24-6-4-3-5-18(24)27)7-8-23(14)33-26(29)17(13-30-33)25(34)22-11-15-10-19(28)21(32-36-2)12-20(15)31-22/h3-13,31-32H,29H2,1-2H3
InChIKeyZJYBSMIQUUJUJO-UHFFFAOYSA-N
MW505.55 g/mol
LogP6.24
Rot. Bonds7

About [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (PubChem CID 145211383) has the molecular formula C26H21F2N5O2S and a molecular weight of 505.55 g/mol. Its IUPAC name is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
PubChem CID145211383
Molecular FormulaC26H21F2N5O2S
Molecular Weight505.55 g/mol
Exact Mass505.14
IUPAC Name[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc2cc1F
InChIInChI=1S/C26H21F2N5O2S/c1-14-9-16(35-24-6-4-3-5-18(24)27)7-8-23(14)33-26(29)17(13-30-33)25(34)22-11-15-10-19(28)21(32-36-2)12-20(15)31-22/h3-13,31-32H,29H2,1-2H3
InChIKeyZJYBSMIQUUJUJO-UHFFFAOYSA-N
XLogP6.24
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[(methoxyamino)sulfanylamino]-1H-indol-2-yl]methanone
CID 146258169
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
CID 146258150
[5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211689
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(methoxyamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211283
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211991
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 137359190
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-bromo-1H-indol-2-yl)methanone
CID 153489242
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 146577747
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-(2,2-difluoroethoxy)-6-(4,4-dimethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-1H-indol-2-yl]methanone
CID 137359121
2-[[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]amino]sulfanyl-N-propan-2-ylacetamide
CID 145211375
N-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-5-fluoro-1H-indol-6-yl]-2,4,6-trifluorobenzenesulfonamide
CID 137358983
[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone
CID 146577790

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (CID 145211383) is [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is CSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(Oc5ccccc5F)cc4C)c3N)cc2cc1F.
What is the InChIKey of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The InChIKey is ZJYBSMIQUUJUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2S/c1-14-9-16(35-24-6-4-3-5-18(24)27)7-8-23(14)33-26(29)17(13-30-33)25(34)22-11-15-10-19(28)21(32-36-2)12-20(15)31-22/h3-13,31-32H,29H2,1-2H3.
What are the key properties of [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone has a molecular weight of 505.55 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is sourced from PubChem (CID 145211383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).