cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

C19H21FN6O4S — CID 134563091

IUPACcis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCS(=O)(=O)Nc1ccccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C19H21FN6O4S/c1-3-31(29,30)25-13-7-5-4-6-12(13)21-14-9-15(23-18(27)10-8-11(10)20)22-17-16(14)19(28)26(2)24-17/h4-7,9-11,25H,3,8H2,1-2H3,(H3,21,22,23,24,27)/t10-,11+/m1/s1
InChIKeyLJVCELPUVMRVSG-MNOVXSKESA-N
MW448.48 g/mol
LogP2.06
Rot. Bonds7

About cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134563091) has the molecular formula C19H21FN6O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134563091
Molecular FormulaC19H21FN6O4S
Molecular Weight448.48 g/mol
Exact Mass448.13
IUPAC Namecis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCS(=O)(=O)Nc1ccccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C19H21FN6O4S/c1-3-31(29,30)25-13-7-5-4-6-12(13)21-14-9-15(23-18(27)10-8-11(10)20)22-17-16(14)19(28)26(2)24-17/h4-7,9-11,25H,3,8H2,1-2H3,(H3,21,22,23,24,27)/t10-,11+/m1/s1
InChIKeyLJVCELPUVMRVSG-MNOVXSKESA-N
XLogP2.06
TPSA137.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.06
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 cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 134563091) is cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CCS(=O)(=O)Nc1ccccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is LJVCELPUVMRVSG-MNOVXSKESA-N. The full InChI is InChI=1S/C19H21FN6O4S/c1-3-31(29,30)25-13-7-5-4-6-12(13)21-14-9-15(23-18(27)10-8-11(10)20)22-17-16(14)19(28)26(2)24-17/h4-7,9-11,25H,3,8H2,1-2H3,(H3,21,22,23,24,27)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134563091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).