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

C21H22FN5O4S — CID 134438862

IUPACcis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C21H22FN5O4S/c1-27-21(29)18-15(9-17(24-19(18)26-27)25-20(28)12-8-13(12)22)23-14-6-5-11(10-3-4-10)7-16(14)32(2,30)31/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H3,23,24,25,26,28)/t12-,13+/m1/s1
InChIKeyPYWRQLTXEZSQEP-OLZOCXBDSA-N
MW459.50 g/mol
LogP2.58
Rot. Bonds6

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

cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134438862) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID134438862
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Namecis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCn1[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O
InChIInChI=1S/C21H22FN5O4S/c1-27-21(29)18-15(9-17(24-19(18)26-27)25-20(28)12-8-13(12)22)23-14-6-5-11(10-3-4-10)7-16(14)32(2,30)31/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H3,23,24,25,26,28)/t12-,13+/m1/s1
InChIKeyPYWRQLTXEZSQEP-OLZOCXBDSA-N
XLogP2.58
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
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-(4-cyclopropyl-2-methylsulfonylanilino)-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-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 134438862) is cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-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-(4-cyclopropyl-2-methylsulfonylanilino)-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-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is Cn1[nH]c2nc(NC(=O)[C@@H]3C[C@@H]3F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.
What is the InChIKey of cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is PYWRQLTXEZSQEP-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-27-21(29)18-15(9-17(24-19(18)26-27)25-20(28)12-8-13(12)22)23-14-6-5-11(10-3-4-10)7-16(14)32(2,30)31/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H3,23,24,25,26,28)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134438862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).