(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide

C22H25F3N6O3S — CID 174588840

IUPAC(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C(F)(F)F)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C22H25F3N6O3S/c1-3-4-11-26-12-6-15-35(33,34)29-18(32)9-8-17-19(22(23,24)25)28-30(2)21(17)31-14-10-16-7-5-13-27-20(16)31/h5-10,12-14,26H,3-4,11,15H2,1-2H3,(H,29,32)/b9-8+,12-6?
InChIKeyAAWPTGZEEJRFPY-XHZBUCITSA-N
MW510.54 g/mol
LogP3.14
Rot. Bonds10

About (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide

(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 174588840) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID174588840
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C(F)(F)F)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C22H25F3N6O3S/c1-3-4-11-26-12-6-15-35(33,34)29-18(32)9-8-17-19(22(23,24)25)28-30(2)21(17)31-14-10-16-7-5-13-27-20(16)31/h5-10,12-14,26H,3-4,11,15H2,1-2H3,(H,29,32)/b9-8+,12-6?
InChIKeyAAWPTGZEEJRFPY-XHZBUCITSA-N
XLogP3.14
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 174603879
N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
CID 66860754
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 175263235
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 175263225
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860294
3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide
CID 66859235
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
CID 66859391
(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 69316032
1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea
CID 66860805
(E)-N-(butylsulfamoyl)-3-[5-(3-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859849
3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861237
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide (CID 174588840) is (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide is CCCCNC=CCS(=O)(=O)NC(=O)/C=C/c1c(C(F)(F)F)nn(C)c1-n1ccc2cccnc21.
What is the InChIKey of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is AAWPTGZEEJRFPY-XHZBUCITSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c1-3-4-11-26-12-6-15-35(33,34)29-18(32)9-8-17-19(22(23,24)25)28-30(2)21(17)31-14-10-16-7-5-13-27-20(16)31/h5-10,12-14,26H,3-4,11,15H2,1-2H3,(H,29,32)/b9-8+,12-6?.
What are the key properties of (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 510.54 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 174588840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).