N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C20H21F3N6O4S — CID 139486643

IUPACN-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H21F3N6O4S/c1-3-34(32,33)28-13-8-11(20(21,22)23)6-7-12(13)24-14-9-15(26-18(30)10-4-5-10)25-17-16(14)19(31)29(2)27-17/h6-10,28H,3-5H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyVLIKJPFYRYOUIH-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.13
Rot. Bonds7

About N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 139486643) has the molecular formula C20H21F3N6O4S and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID139486643
Molecular FormulaC20H21F3N6O4S
Molecular Weight498.49 g/mol
Exact Mass498.13
IUPAC NameN-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C20H21F3N6O4S/c1-3-34(32,33)28-13-8-11(20(21,22)23)6-7-12(13)24-14-9-15(26-18(30)10-4-5-10)25-17-16(14)19(31)29(2)27-17/h6-10,28H,3-5H2,1-2H3,(H3,24,25,26,27,30)
InChIKeyVLIKJPFYRYOUIH-UHFFFAOYSA-N
XLogP3.13
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 139486643) is N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CCS(=O)(=O)Nc1cc(C(F)(F)F)ccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is VLIKJPFYRYOUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4S/c1-3-34(32,33)28-13-8-11(20(21,22)23)6-7-12(13)24-14-9-15(26-18(30)10-4-5-10)25-17-16(14)19(31)29(2)27-17/h6-10,28H,3-5H2,1-2H3,(H3,24,25,26,27,30).
What are the key properties of N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 498.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(ethylsulfonylamino)-4-(trifluoromethyl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 139486643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).