cis-(1S,2S)-N-[4-[4-cyclobutyl-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 134438861) 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-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID	134438861
Molecular Formula	C23H27FN6O4S
Molecular Weight	502.57 g/mol
Exact Mass	502.18
IUPAC Name	cis-(1S,2S)-N-[4-[4-cyclobutyl-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
SMILES	CN(c1cc(C2CCC2)ccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChI	InChI=1S/C23H27FN6O4S/c1-29-23(32)20-17(11-19(26-21(20)28-29)27-22(31)14-10-15(14)24)25-16-8-7-13(12-5-4-6-12)9-18(16)30(2)35(3,33)34/h7-9,11-12,14-15H,4-6,10H2,1-3H3,(H3,25,26,27,28,31)/t14-,15+/m1/s1
InChIKey	LJFUTYFDJWTLSM-CABCVRRESA-N
XLogP	2.96
TPSA	129.19 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
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-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide (CID 134438861) is cis-(1S,2S)-N-[4-[4-cyclobutyl-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is CN(c1cc(C2CCC2)ccc1Nc1cc(NC(=O)[C@@H]2C[C@@H]2F)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O.

What is the InChIKey of cis-(1S,2S)-N-[4-[4-cyclobutyl-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide?

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

What are the key properties of cis-(1S,2S)-N-[4-[4-cyclobutyl-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]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 2.96, 7 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-cyclobutyl-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134438861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).