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

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

(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 134438704) has the molecular formula C21H21F2N5O4S and a molecular weight of 477.49 g/mol. Its IUPAC name is (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name	(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID	134438704
Molecular Formula	C21H21F2N5O4S
Molecular Weight	477.49 g/mol
Exact Mass	477.13
IUPAC Name	(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILES	Cn1[nH]c2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O
InChI	InChI=1S/C21H21F2N5O4S/c1-28-20(30)17-14(8-16(25-18(17)27-28)26-19(29)12-9-21(12,22)23)24-13-6-5-11(10-3-4-10)7-15(13)33(2,31)32/h5-8,10,12H,3-4,9H2,1-2H3,(H3,24,25,26,27,29)/t12-/m0/s1
InChIKey	OZLUVSGYYBSUQN-LBPRGKRZSA-N
XLogP	2.88
TPSA	125.95 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	2.88
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 (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 134438704) is (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is Cn1[nH]c2nc(NC(=O)[C@@H]3CC3(F)F)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.

What is the InChIKey of (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is OZLUVSGYYBSUQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F2N5O4S/c1-28-20(30)17-14(8-16(25-18(17)27-28)26-19(29)12-9-21(12,22)23)24-13-6-5-11(10-3-4-10)7-15(13)33(2,31)32/h5-8,10,12H,3-4,9H2,1-2H3,(H3,24,25,26,27,29)/t12-/m0/s1.

What are the key properties of (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide?

(1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 134438704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).