cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide

C19H21FN6O3S — CID 166647502

IUPACcis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCN(c1ccccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12)S(C)=O
InChIInChI=1S/C19H21FN6O3S/c1-25-19(28)16-13(21-12-6-4-5-7-14(12)26(2)30(3)29)9-15(22-17(16)24-25)23-18(27)10-8-11(10)20/h4-7,9-11H,8H2,1-3H3,(H3,21,22,23,24,27)/t10-,11+,30?/m1/s1
InChIKeyMEFVFGFBSWUOMI-DMIHSJKZSA-N
MW432.48 g/mol
LogP2.03
Rot. Bonds6

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

cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide (PubChem CID 166647502) has the molecular formula C19H21FN6O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
PubChem CID166647502
Molecular FormulaC19H21FN6O3S
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Namecis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
SMILESCN(c1ccccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12)S(C)=O
InChIInChI=1S/C19H21FN6O3S/c1-25-19(28)16-13(21-12-6-4-5-7-14(12)26(2)30(3)29)9-15(22-17(16)24-25)23-18(27)10-8-11(10)20/h4-7,9-11H,8H2,1-3H3,(H3,21,22,23,24,27)/t10-,11+,30?/m1/s1
InChIKeyMEFVFGFBSWUOMI-DMIHSJKZSA-N
XLogP2.03
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide (CID 166647502) is cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide is CN(c1ccccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12)S(C)=O.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
The InChIKey is MEFVFGFBSWUOMI-DMIHSJKZSA-N. The full InChI is InChI=1S/C19H21FN6O3S/c1-25-19(28)16-13(21-12-6-4-5-7-14(12)26(2)30(3)29)9-15(22-17(16)24-25)23-18(27)10-8-11(10)20/h4-7,9-11H,8H2,1-3H3,(H3,21,22,23,24,27)/t10-,11+,30?/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166647502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).