N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane

C21H23F2N5O3S — CID 142329819

IUPACN-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane
SMILESCn1[nH]c2nc(NC=O)cc(Nc3ccc(C4CC4)cc3S(C)=O)c2c1=O.FC1(F)CC1
InChIInChI=1S/C18H19N5O3S.C3H4F2/c1-23-18(25)16-13(8-15(19-9-24)21-17(16)22-23)20-12-6-5-11(10-3-4-10)7-14(12)27(2)26;4-3(5)1-2-3/h5-10H,3-4H2,1-2H3,(H3,19,20,21,22,24);1-2H2
InChIKeyQRCFTEAXTYKQQC-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.60
Rot. Bonds6

About N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane

N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane (PubChem CID 142329819) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane.

Molecular Properties

Compound NameN-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane
PubChem CID142329819
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC NameN-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane
SMILESCn1[nH]c2nc(NC=O)cc(Nc3ccc(C4CC4)cc3S(C)=O)c2c1=O.FC1(F)CC1
InChIInChI=1S/C18H19N5O3S.C3H4F2/c1-23-18(25)16-13(8-15(19-9-24)21-17(16)22-23)20-12-6-5-11(10-3-4-10)7-14(12)27(2)26;4-3(5)1-2-3/h5-10H,3-4H2,1-2H3,(H3,19,20,21,22,24);1-2H2
InChIKeyQRCFTEAXTYKQQC-UHFFFAOYSA-N
XLogP3.60
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 146047418
CID 146047418
CID 134438592
CID 134438592
CID 134438702
CID 134438702
CID 134438704
CID 134438704
CID 134438706
CID 134438706
CID 134438758
CID 134438758
CID 134438816
CID 134438816
CID 134438819
CID 134438819
CID 134438823
CID 134438823
CID 134438859
CID 134438859
CID 134438862
CID 134438862
CID 142329780
CID 142329780

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane?
The IUPAC name of N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane (CID 142329819) is N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane.
What is the SMILES notation for N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane?
The canonical SMILES for N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane is Cn1[nH]c2nc(NC=O)cc(Nc3ccc(C4CC4)cc3S(C)=O)c2c1=O.FC1(F)CC1.
What is the InChIKey of N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane?
The InChIKey is QRCFTEAXTYKQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S.C3H4F2/c1-23-18(25)16-13(8-15(19-9-24)21-17(16)22-23)20-12-6-5-11(10-3-4-10)7-14(12)27(2)26;4-3(5)1-2-3/h5-10H,3-4H2,1-2H3,(H3,19,20,21,22,24);1-2H2.
What are the key properties of N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane?
N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane has a molecular weight of 463.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclopropyl-2-methylsulfinylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]formamide;1,1-difluorocyclopropane is sourced from PubChem (CID 142329819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).