6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine

C46H43ClF6N12O6S2 — CID 163817841

IUPAC6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine
SMILESCn1[nH]c2nc(Cl)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N6O3S.C17H17ClN4O3S.C6H5F3N2/c1-32-22(33)20-15(27-14-9-8-13(12-6-7-12)10-16(14)36(2,34)35)11-19(30-21(20)31-32)29-18-5-3-4-17(28-18)23(24,25)26;1-22-17(23)15-12(8-14(18)20-16(15)21-22)19-11-6-5-10(9-3-4-9)7-13(11)26(2,24)25;7-6(8,9)4-2-1-3-5(10)11-4/h3-5,8-12H,6-7H2,1-2H3,(H3,27,28,29,30,31);5-9H,3-4H2,1-2H3,(H2,19,20,21);1-3H,(H2,10,11)
InChIKeyNSVNFEVKXUARNV-UHFFFAOYSA-N
MW1073.50 g/mol
LogP9.07
Rot. Bonds10

About 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine

6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine (PubChem CID 163817841) has the molecular formula C46H43ClF6N12O6S2 and a molecular weight of 1073.50 g/mol. Its IUPAC name is 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine
PubChem CID163817841
Molecular FormulaC46H43ClF6N12O6S2
Molecular Weight1073.50 g/mol
Exact Mass1072.25
IUPAC Name6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine
SMILESCn1[nH]c2nc(Cl)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.Nc1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H21F3N6O3S.C17H17ClN4O3S.C6H5F3N2/c1-32-22(33)20-15(27-14-9-8-13(12-6-7-12)10-16(14)36(2,34)35)11-19(30-21(20)31-32)29-18-5-3-4-17(28-18)23(24,25)26;1-22-17(23)15-12(8-14(18)20-16(15)21-22)19-11-6-5-10(9-3-4-9)7-13(11)26(2,24)25;7-6(8,9)4-2-1-3-5(10)11-4/h3-5,8-12H,6-7H2,1-2H3,(H3,27,28,29,30,31);5-9H,3-4H2,1-2H3,(H2,19,20,21);1-3H,(H2,10,11)
InChIKeyNSVNFEVKXUARNV-UHFFFAOYSA-N
XLogP9.07
TPSA257.53 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.50
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine (CID 163817841) is 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine is Cn1[nH]c2nc(Cl)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.Cn1[nH]c2nc(Nc3cccc(C(F)(F)F)n3)cc(Nc3ccc(C4CC4)cc3S(C)(=O)=O)c2c1=O.Nc1cccc(C(F)(F)F)n1.
What is the InChIKey of 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NSVNFEVKXUARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S.C17H17ClN4O3S.C6H5F3N2/c1-32-22(33)20-15(27-14-9-8-13(12-6-7-12)10-16(14)36(2,34)35)11-19(30-21(20)31-32)29-18-5-3-4-17(28-18)23(24,25)26;1-22-17(23)15-12(8-14(18)20-16(15)21-22)19-11-6-5-10(9-3-4-9)7-13(11)26(2,24)25;7-6(8,9)4-2-1-3-5(10)11-4/h3-5,8-12H,6-7H2,1-2H3,(H3,27,28,29,30,31);5-9H,3-4H2,1-2H3,(H2,19,20,21);1-3H,(H2,10,11).
What are the key properties of 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine?
6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1073.50 g/mol, XLogP of 9.07, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;4-(4-cyclopropyl-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one;6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 163817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).