6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide

C50H48FN13O3 — CID 145061562

IUPAC6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide
SMILESCc1cc(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O.Cn1cc(-c2nc3nccc(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C30H29FN6O.C20H19N7O2/c1-30(2,3)22-7-8-24-19(13-22)10-12-37(29(24)38)17-20-6-5-18(14-25(20)31)23-9-11-32-28-26(23)34-27(35-28)21-15-33-36(4)16-21;1-11-7-12(3-4-13(11)8-23-20(29)17(21)28)15-5-6-22-19-16(15)25-18(26-19)14-9-24-27(2)10-14/h5-9,11,13-16H,10,12,17H2,1-4H3,(H,32,34,35);3-7,9-10H,8H2,1-2H3,(H2,21,28)(H,23,29)(H,22,25,26)
InChIKeyGWQXPBHKQKVBJD-UHFFFAOYSA-N
MW898.02 g/mol
LogP7.10
Rot. Bonds8

About 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide

6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide (PubChem CID 145061562) has the molecular formula C50H48FN13O3 and a molecular weight of 898.02 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide
PubChem CID145061562
Molecular FormulaC50H48FN13O3
Molecular Weight898.02 g/mol
Exact Mass897.40
IUPAC Name6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide
SMILESCc1cc(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O.Cn1cc(-c2nc3nccc(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)c3[nH]2)cn1
InChIInChI=1S/C30H29FN6O.C20H19N7O2/c1-30(2,3)22-7-8-24-19(13-22)10-12-37(29(24)38)17-20-6-5-18(14-25(20)31)23-9-11-32-28-26(23)34-27(35-28)21-15-33-36(4)16-21;1-11-7-12(3-4-13(11)8-23-20(29)17(21)28)15-5-6-22-19-16(15)25-18(26-19)14-9-24-27(2)10-14/h5-9,11,13-16H,10,12,17H2,1-4H3,(H,32,34,35);3-7,9-10H,8H2,1-2H3,(H2,21,28)(H,23,29)(H,22,25,26)
InChIKeyGWQXPBHKQKVBJD-UHFFFAOYSA-N
XLogP7.10
TPSA211.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.02
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide with MolForge

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Related Compounds

2-fluoro-N-methyl-4-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzamide
CID 137644947
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599246
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-1H-pyrrolo-[2,3-b]pyridine-2-carboxamide
CID 46236769
US11098041, Example 8
CID 121249706
US11098041, Example 107
CID 121249883
US11098041, Example 168
CID 121249903
US11098041, Example 15
CID 121249963
US11098041, Example 100
CID 121250032
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
US9862707, Example 99
CID 118394006

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide?
The IUPAC name of 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide (CID 145061562) is 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide.
What is the SMILES notation for 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide?
The canonical SMILES for 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide is Cc1cc(-c2ccnc3nc(-c4cnn(C)c4)[nH]c23)ccc1CNC(=O)C(N)=O.Cn1cc(-c2nc3nccc(-c4ccc(CN5CCc6cc(C(C)(C)C)ccc6C5=O)c(F)c4)c3[nH]2)cn1.
What is the InChIKey of 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide?
The InChIKey is GWQXPBHKQKVBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O.C20H19N7O2/c1-30(2,3)22-7-8-24-19(13-22)10-12-37(29(24)38)17-20-6-5-18(14-25(20)31)23-9-11-32-28-26(23)34-27(35-28)21-15-33-36(4)16-21;1-11-7-12(3-4-13(11)8-23-20(29)17(21)28)15-5-6-22-19-16(15)25-18(26-19)14-9-24-27(2)10-14/h5-9,11,13-16H,10,12,17H2,1-4H3,(H,32,34,35);3-7,9-10H,8H2,1-2H3,(H2,21,28)(H,23,29)(H,22,25,26).
What are the key properties of 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide?
6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide has a molecular weight of 898.02 g/mol, XLogP of 7.10, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-3,4-dihydroisoquinolin-1-one;N'-[[2-methyl-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]oxamide is sourced from PubChem (CID 145061562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).