6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

C45H54F2N4 — CID 176983597

IUPAC6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCC.CC.CC.Cc1cccc2cc(-c3cnn(C)c3)ncc12.Cc1cccc2cc(C3CC3)c(C(F)F)cc12.Cc1cccc2ccncc12
InChIInChI=1S/C15H14F2.C14H13N3.C10H9N.3C2H6/c1-9-3-2-4-11-7-13(10-5-6-10)14(15(16)17)8-12(9)11;1-10-4-3-5-11-6-14(15-8-13(10)11)12-7-16-17(2)9-12;1-8-3-2-4-9-5-6-11-7-10(8)9;3*1-2/h2-4,7-8,10,15H,5-6H2,1H3;3-9H,1-2H3;2-7H,1H3;3*1-2H3
InChIKeyMVHRWSVMKNKLAI-UHFFFAOYSA-N
MW688.95 g/mol
LogP13.53
Rot. Bonds3

About 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (PubChem CID 176983597) has the molecular formula C45H54F2N4 and a molecular weight of 688.95 g/mol. Its IUPAC name is 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.

Molecular Properties

Compound Name6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
PubChem CID176983597
Molecular FormulaC45H54F2N4
Molecular Weight688.95 g/mol
Exact Mass688.43
IUPAC Name6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCC.CC.CC.Cc1cccc2cc(-c3cnn(C)c3)ncc12.Cc1cccc2cc(C3CC3)c(C(F)F)cc12.Cc1cccc2ccncc12
InChIInChI=1S/C15H14F2.C14H13N3.C10H9N.3C2H6/c1-9-3-2-4-11-7-13(10-5-6-10)14(15(16)17)8-12(9)11;1-10-4-3-5-11-6-14(15-8-13(10)11)12-7-16-17(2)9-12;1-8-3-2-4-9-5-6-11-7-10(8)9;3*1-2/h2-4,7-8,10,15H,5-6H2,1H3;3-9H,1-2H3;2-7H,1H3;3*1-2H3
InChIKeyMVHRWSVMKNKLAI-UHFFFAOYSA-N
XLogP13.53
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-cyclopropyl-7-(difluoromethyl)-1-ethylnaphthalene
CID 176984568
ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 145409460
2-cyclopropyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-amine
CID 133411504
8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 139382641
9-methylbenzo[g]isoquinoline
CID 167164777
ethane;1-[3-[3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 176986022
2-(3-fluoropyrrolidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]acetamide
CID 138588734
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
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]pyrimidine-2,4-diamine
CID 68624379
4-(1-methylpyrazol-4-yl)pyrimidine
CID 3477787
ethane;3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2-(6-methyl-2-pyridinyl)imidazo[1,2-a]pyridine
CID 142321805
7-(1-methylpyrazol-4-yl)isoquinoline
CID 134091205

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The IUPAC name of 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (CID 176983597) is 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.
What is the SMILES notation for 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The canonical SMILES for 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is CC.CC.CC.Cc1cccc2cc(-c3cnn(C)c3)ncc12.Cc1cccc2cc(C3CC3)c(C(F)F)cc12.Cc1cccc2ccncc12.
What is the InChIKey of 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The InChIKey is MVHRWSVMKNKLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2.C14H13N3.C10H9N.3C2H6/c1-9-3-2-4-11-7-13(10-5-6-10)14(15(16)17)8-12(9)11;1-10-4-3-5-11-6-14(15-8-13(10)11)12-7-16-17(2)9-12;1-8-3-2-4-9-5-6-11-7-10(8)9;3*1-2/h2-4,7-8,10,15H,5-6H2,1H3;3-9H,1-2H3;2-7H,1H3;3*1-2H3.
What are the key properties of 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline has a molecular weight of 688.95 g/mol, XLogP of 13.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is sourced from PubChem (CID 176983597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).