[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C30H32FN5O — CID 146638767

IUPAC[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nn2cc(-c3cnc(CC4CCCC4)cc3F)nc12
InChIInChI=1S/C30H32FN5O/c1-3-21-15-27(30(37)35-13-12-22-10-6-7-11-24(22)19(35)2)34-36-18-28(33-29(21)36)25-17-32-23(16-26(25)31)14-20-8-4-5-9-20/h6-7,10-11,15-20H,3-5,8-9,12-14H2,1-2H3/t19-/m1/s1
InChIKeyGOXNEVXWNZEWLF-LJQANCHMSA-N
MW497.62 g/mol
LogP5.99
Rot. Bonds5

About [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 146638767) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID146638767
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nn2cc(-c3cnc(CC4CCCC4)cc3F)nc12
InChIInChI=1S/C30H32FN5O/c1-3-21-15-27(30(37)35-13-12-22-10-6-7-11-24(22)19(35)2)34-36-18-28(33-29(21)36)25-17-32-23(16-26(25)31)14-20-8-4-5-9-20/h6-7,10-11,15-20H,3-5,8-9,12-14H2,1-2H3/t19-/m1/s1
InChIKeyGOXNEVXWNZEWLF-LJQANCHMSA-N
XLogP5.99
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

(3R)-N-[4-[8-cyclopropyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]imidazo[1,2-b]pyridazin-2-yl]-3-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 146596203
N-[3-fluoro-4-[8-(3-fluorophenyl)-6-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-b]pyridazin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 146638764
6-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylic acid
CID 134431106
[7-butyl-2-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166805253
[2-(2-fluoro-4-pyrrolidin-1-ylphenyl)-8-pyrrolidin-1-ylimidazo[1,2-a]pyridin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146638162
2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 147750888
trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 139400808
ethyl 6-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyridine-3-carboxylate
CID 134430822
ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
CID 134430936
6-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-5-fluoronaphthalene-2-carboxylic acid
CID 134431110
ethyl 2-[4-[7-ethyl-4-methoxy-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyridin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 149411168
(5-cyclopropyl-6-methylpyridazin-3-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146596366

Frequently Asked Questions

What is the IUPAC name of [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 146638767) is [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCc1cc(C(=O)N2CCc3ccccc3[C@H]2C)nn2cc(-c3cnc(CC4CCCC4)cc3F)nc12.
What is the InChIKey of [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is GOXNEVXWNZEWLF-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-3-21-15-27(30(37)35-13-12-22-10-6-7-11-24(22)19(35)2)34-36-18-28(33-29(21)36)25-17-32-23(16-26(25)31)14-20-8-4-5-9-20/h6-7,10-11,15-20H,3-5,8-9,12-14H2,1-2H3/t19-/m1/s1.
What are the key properties of [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 497.62 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(cyclopentylmethyl)-4-fluoro-3-pyridinyl]-8-ethylimidazo[1,2-b]pyridazin-6-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 146638767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).