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

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

cis-(1S,2S)-N-[4-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134563080) has the molecular formula C23H27FN6O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is cis-(1S,2S)-N-[4-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name	cis-(1S,2S)-N-[4-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID	134563080
Molecular Formula	C23H27FN6O4S
Molecular Weight	502.57 g/mol
Exact Mass	502.18
IUPAC Name	cis-(1S,2S)-N-[4-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILES	CCS(=O)(=O)Nc1cc(C2CCC2)ccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12
InChI	InChI=1S/C23H27FN6O4S/c1-3-35(33,34)29-17-9-13(12-5-4-6-12)7-8-16(17)25-18-11-19(27-22(31)14-10-15(14)24)26-21-20(18)23(32)30(2)28-21/h7-9,11-12,14-15,29H,3-6,10H2,1-2H3,(H3,25,26,27,28,31)/t14-,15+/m1/s1
InChIKey	GJMLSHFAQSTZLE-CABCVRRESA-N
XLogP	3.33
TPSA	137.98 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[4-[4-cyclobutyl-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-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 134563080) is cis-(1S,2S)-N-[4-[4-cyclobutyl-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-[4-cyclobutyl-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-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CCS(=O)(=O)Nc1cc(C2CCC2)ccc1Nc1cc(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-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is GJMLSHFAQSTZLE-CABCVRRESA-N. The full InChI is InChI=1S/C23H27FN6O4S/c1-3-35(33,34)29-17-9-13(12-5-4-6-12)7-8-16(17)25-18-11-19(27-22(31)14-10-15(14)24)26-21-20(18)23(32)30(2)28-21/h7-9,11-12,14-15,29H,3-6,10H2,1-2H3,(H3,25,26,27,28,31)/t14-,15+/m1/s1.

What are the key properties of cis-(1S,2S)-N-[4-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[4-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 3.33, 8 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-[4-cyclobutyl-2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134563080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).