[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

C27H27F2N5O2S — CID 134448564

IUPAC[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(OC/C=C\C=C(\F)CF)cc4C)c3N)cc2cc1C
InChIInChI=1S/C27H27F2N5O2S/c1-16-10-18-12-24(32-23(18)13-22(16)33-37-3)26(35)21-15-31-34(27(21)30)25-8-7-20(11-17(25)2)36-9-5-4-6-19(29)14-28/h4-8,10-13,15,32-33H,9,14,30H2,1-3H3/b5-4-,19-6+
InChIKeyLXZWUQQPMJDERL-KYCOTQASSA-N
MW523.61 g/mol
LogP6.23
Rot. Bonds10

About [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (PubChem CID 134448564) has the molecular formula C27H27F2N5O2S and a molecular weight of 523.61 g/mol. Its IUPAC name is [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
PubChem CID134448564
Molecular FormulaC27H27F2N5O2S
Molecular Weight523.61 g/mol
Exact Mass523.19
IUPAC Name[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(OC/C=C\C=C(\F)CF)cc4C)c3N)cc2cc1C
InChIInChI=1S/C27H27F2N5O2S/c1-16-10-18-12-24(32-23(18)13-22(16)33-37-3)26(35)21-15-31-34(27(21)30)25-8-7-20(11-17(25)2)36-9-5-4-6-19(29)14-28/h4-8,10-13,15,32-33H,9,14,30H2,1-3H3/b5-4-,19-6+
InChIKeyLXZWUQQPMJDERL-KYCOTQASSA-N
XLogP6.23
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (CID 134448564) is [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is CSNc1cc2[nH]c(C(=O)c3cnn(-c4ccc(OC/C=C\C=C(\F)CF)cc4C)c3N)cc2cc1C.
What is the InChIKey of [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The InChIKey is LXZWUQQPMJDERL-KYCOTQASSA-N. The full InChI is InChI=1S/C27H27F2N5O2S/c1-16-10-18-12-24(32-23(18)13-22(16)33-37-3)26(35)21-15-31-34(27(21)30)25-8-7-20(11-17(25)2)36-9-5-4-6-19(29)14-28/h4-8,10-13,15,32-33H,9,14,30H2,1-3H3/b5-4-,19-6+.
What are the key properties of [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
[5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone has a molecular weight of 523.61 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-[(2Z,4E)-5,6-difluorohexa-2,4-dienoxy]-2-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is sourced from PubChem (CID 134448564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).