8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

C35H37FN6 — CID 139382588

IUPAC8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCc1c(CC(C)(C)c2c(F)ccc3cc(-c4cnn(C)c4)ncc23)cc2cc(-c3cnn(C)c3)ncc2c1C(C)(C)C
InChIInChI=1S/C35H37FN6/c1-21-24(11-23-13-31(26-16-40-42(8)20-26)38-18-28(23)32(21)34(2,3)4)14-35(5,6)33-27-17-37-30(25-15-39-41(7)19-25)12-22(27)9-10-29(33)36/h9-13,15-20H,14H2,1-8H3
InChIKeyFLQOIULUWGOXNY-UHFFFAOYSA-N
MW560.72 g/mol
LogP7.85
Rot. Bonds5

About 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (PubChem CID 139382588) has the molecular formula C35H37FN6 and a molecular weight of 560.72 g/mol. Its IUPAC name is 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
PubChem CID139382588
Molecular FormulaC35H37FN6
Molecular Weight560.72 g/mol
Exact Mass560.31
IUPAC Name8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCc1c(CC(C)(C)c2c(F)ccc3cc(-c4cnn(C)c4)ncc23)cc2cc(-c3cnn(C)c3)ncc2c1C(C)(C)C
InChIInChI=1S/C35H37FN6/c1-21-24(11-23-13-31(26-16-40-42(8)20-26)38-18-28(23)32(21)34(2,3)4)14-35(5,6)33-27-17-37-30(25-15-39-41(7)19-25)12-22(27)9-10-29(33)36/h9-13,15-20H,14H2,1-8H3
InChIKeyFLQOIULUWGOXNY-UHFFFAOYSA-N
XLogP7.85
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 139382641
ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 145409460
3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71254121
4-(2-fluoro-5-methylphenyl)-1-methylpyrazole
CID 59578603
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425
6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 176983597
[2-(1-methylpyrazol-4-yl)-4-pyridinyl]hydrazine
CID 102825252
2-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771836
3-(5-chloro-8-fluoroisoquinolin-3-yl)-5-(1-methylpyrazol-4-yl)pyridin-2-amine
CID 67520624
CID 58148330
CID 58148330
5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)pyridine
CID 90945123
2-fluoro-5-(1-methylpyrazol-4-yl)benzoic acid
CID 39826399

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The IUPAC name of 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (CID 139382588) is 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.
What is the SMILES notation for 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The canonical SMILES for 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is Cc1c(CC(C)(C)c2c(F)ccc3cc(-c4cnn(C)c4)ncc23)cc2cc(-c3cnn(C)c3)ncc2c1C(C)(C)C.
What is the InChIKey of 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The InChIKey is FLQOIULUWGOXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6/c1-21-24(11-23-13-31(26-16-40-42(8)20-26)38-18-28(23)32(21)34(2,3)4)14-35(5,6)33-27-17-37-30(25-15-39-41(7)19-25)12-22(27)9-10-29(33)36/h9-13,15-20H,14H2,1-8H3.
What are the key properties of 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline has a molecular weight of 560.72 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is sourced from PubChem (CID 139382588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).