N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide

C48H47F2N9O5 — CID 69401192

IUPACN-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide
SMILESCC1(C)CNCc2cc(NC(=O)c3cccnc3Nc3ccc4c(c3)OC(F)(F)O4)ccc21.Cn1[nH]c2cc(Nc3ncccc3C(=O)Nc3ccc(C(C)(C)C)cc3)ccc2c1=O
InChIInChI=1S/C24H22F2N4O3.C24H25N5O2/c1-23(2)13-27-12-14-10-15(5-7-18(14)23)30-22(31)17-4-3-9-28-21(17)29-16-6-8-19-20(11-16)33-24(25,26)32-19;1-24(2,3)15-7-9-16(10-8-15)27-22(30)19-6-5-13-25-21(19)26-17-11-12-18-20(14-17)28-29(4)23(18)31/h3-11,27H,12-13H2,1-2H3,(H,28,29)(H,30,31);5-14,28H,1-4H3,(H,25,26)(H,27,30)
InChIKeyJYXAZYNKTMYQBG-UHFFFAOYSA-N
MW867.96 g/mol
LogP9.33
Rot. Bonds8

About N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide

N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide (PubChem CID 69401192) has the molecular formula C48H47F2N9O5 and a molecular weight of 867.96 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide
PubChem CID69401192
Molecular FormulaC48H47F2N9O5
Molecular Weight867.96 g/mol
Exact Mass867.37
IUPAC NameN-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide
SMILESCC1(C)CNCc2cc(NC(=O)c3cccnc3Nc3ccc4c(c3)OC(F)(F)O4)ccc21.Cn1[nH]c2cc(Nc3ncccc3C(=O)Nc3ccc(C(C)(C)C)cc3)ccc2c1=O
InChIInChI=1S/C24H22F2N4O3.C24H25N5O2/c1-23(2)13-27-12-14-10-15(5-7-18(14)23)30-22(31)17-4-3-9-28-21(17)29-16-6-8-19-20(11-16)33-24(25,26)32-19;1-24(2,3)15-7-9-16(10-8-15)27-22(30)19-6-5-13-25-21(19)26-17-11-12-18-20(14-17)28-29(4)23(18)31/h3-11,27H,12-13H2,1-2H3,(H,28,29)(H,30,31);5-14,28H,1-4H3,(H,25,26)(H,27,30)
InChIKeyJYXAZYNKTMYQBG-UHFFFAOYSA-N
XLogP9.33
TPSA176.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500867.96
LogP ≤ 59.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide (CID 69401192) is N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide is CC1(C)CNCc2cc(NC(=O)c3cccnc3Nc3ccc4c(c3)OC(F)(F)O4)ccc21.Cn1[nH]c2cc(Nc3ncccc3C(=O)Nc3ccc(C(C)(C)C)cc3)ccc2c1=O.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide?
The InChIKey is JYXAZYNKTMYQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3.C24H25N5O2/c1-23(2)13-27-12-14-10-15(5-7-18(14)23)30-22(31)17-4-3-9-28-21(17)29-16-6-8-19-20(11-16)33-24(25,26)32-19;1-24(2,3)15-7-9-16(10-8-15)27-22(30)19-6-5-13-25-21(19)26-17-11-12-18-20(14-17)28-29(4)23(18)31/h3-11,27H,12-13H2,1-2H3,(H,28,29)(H,30,31);5-14,28H,1-4H3,(H,25,26)(H,27,30).
What are the key properties of N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide?
N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide has a molecular weight of 867.96 g/mol, XLogP of 9.33, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(2-methyl-3-oxo-1H-indazol-6-yl)amino]pyridine-3-carboxamide;2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 69401192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).