(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide

C21H24FN5O3S — CID 66859705

IUPAC(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24FN5O3S/c1-15-18(7-9-20(28)24-31(29,30)26-11-4-3-5-12-26)21(25(2)23-15)27-13-10-16-14-17(22)6-8-19(16)27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,24,28)/b9-7+
InChIKeyCTQJMVQITZTCLW-VQHVLOKHSA-N
MW445.52 g/mol
LogP2.67
Rot. Bonds5

About (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide

(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide (PubChem CID 66859705) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide
PubChem CID66859705
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24FN5O3S/c1-15-18(7-9-20(28)24-31(29,30)26-11-4-3-5-12-26)21(25(2)23-15)27-13-10-16-14-17(22)6-8-19(16)27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,24,28)/b9-7+
InChIKeyCTQJMVQITZTCLW-VQHVLOKHSA-N
XLogP2.67
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyano-3-[[5-fluoro-1-(2-methylpropyl)indazol-3-yl]amino]pyridine-4-carboxamide
CID 90216982
5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821433
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
6-fluoro-1-(1-(6-(1-methyl-1H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)-1H-indole
CID 71585295
(E)-3-[4-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 137487429
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(1-methyl-6-oxo-3-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71554797
1-[4-(cyanomethyl)-1-(1H-indol-2-ylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473409
US10040779, Example 76
CID 90216598
US10040779, Example 77
CID 90216618
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)cinnamamide
CID 136214289
4-[2-(1-Methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-(1-phenylethyl)butanamide
CID 16028712
4-[2-(1-Methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]-N-[(3-methylphenyl)methyl]butanamide
CID 16028714

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide (CID 66859705) is (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide is Cc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)NS(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
The InChIKey is CTQJMVQITZTCLW-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-15-18(7-9-20(28)24-31(29,30)26-11-4-3-5-12-26)21(25(2)23-15)27-13-10-16-14-17(22)6-8-19(16)27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,24,28)/b9-7+.
What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide is sourced from PubChem (CID 66859705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).