(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C27H34FN3O2 — CID 166927275

IUPAC(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)c2c(CC(C)C)nn3c2CCCC3)c1C
InChIInChI=1S/C27H34FN3O2/c1-15(2)12-21-23(22-10-8-9-11-31(22)30-21)26(32)33-25-16(3)17(4)29-24-19(25)13-18(14-20(24)28)27(5,6)7/h13-15H,8-12H2,1-7H3
InChIKeySHKRSEJXOYWZPZ-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.24
Rot. Bonds4

About (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 166927275) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID166927275
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)c2c(CC(C)C)nn3c2CCCC3)c1C
InChIInChI=1S/C27H34FN3O2/c1-15(2)12-21-23(22-10-8-9-11-31(22)30-21)26(32)33-25-16(3)17(4)29-24-19(25)13-18(14-20(24)28)27(5,6)7/h13-15H,8-12H2,1-7H3
InChIKeySHKRSEJXOYWZPZ-UHFFFAOYSA-N
XLogP6.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate with MolForge

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Related Compounds

(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 166927265
(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-ethoxyacetate
CID 162109514
[8-fluoro-2,3-dimethyl-6-(2-methylbutan-2-yl)quinolin-4-yl] acetate
CID 141081221
benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate
CID 134691545
methyl 2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 75176163
methyl 2-[(6-chloro-5-fluoro-3-pyridinyl)oxymethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167869642
methyl 2-[(4-methoxy-3-methyl-4-oxobutan-2-yl)sulfanylmethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167991746
methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167760947
methyl 2-[(5-bromo-6-fluoro-2-oxo-1,3-benzoxazol-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167830489
benzyl 2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 134370026
methyl 2-[[(5-chloro-4-methylpyridine-3-carbonyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167747210
methyl 2-[(4-bromo-3-chlorophenoxy)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 167817127

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 166927275) is (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is Cc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)c2c(CC(C)C)nn3c2CCCC3)c1C.
What is the InChIKey of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is SHKRSEJXOYWZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-15(2)12-21-23(22-10-8-9-11-31(22)30-21)26(32)33-25-16(3)17(4)29-24-19(25)13-18(14-20(24)28)27(5,6)7/h13-15H,8-12H2,1-7H3.
What are the key properties of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 166927275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).