tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole

C74H103F2N13O6 — CID 159611920

IUPACtert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole
SMILESC=C1C=CC(n2cccn2)=NN1C(C)C.CC(C)C1CC(OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)C1N=C(OCc2ncccn2)C2=C1CCCC2.CC(C)n1c2c(c(=O)n1C)CCCC2.CC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2
InChIInChI=1S/C19H29NO3.C17H21F2N3O.C16H21N3O.C11H14N4.C11H18N2O/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13;1-11(2)15-12-6-3-4-7-13(12)16(19-15)20-10-14-17-8-5-9-18-14;1-9(2)15-10(3)5-6-11(13-15)14-8-4-7-12-14;1-8(2)13-10-7-5-4-6-9(10)11(14)12(13)3/h6-10,14,16-17H,11-13H2,1-5H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;5,8-9,11,15H,3-4,6-7,10H2,1-2H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3
InChIKeyMMUMOYHGQVMAJQ-UHFFFAOYSA-N
MW1308.72 g/mol
LogP15.03
Rot. Bonds14

About tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole

tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 159611920) has the molecular formula C74H103F2N13O6 and a molecular weight of 1308.72 g/mol. Its IUPAC name is tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Nametert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID159611920
Molecular FormulaC74H103F2N13O6
Molecular Weight1308.72 g/mol
Exact Mass1307.81
IUPAC Nametert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole
SMILESC=C1C=CC(n2cccn2)=NN1C(C)C.CC(C)C1CC(OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)C1N=C(OCc2ncccn2)C2=C1CCCC2.CC(C)n1c2c(c(=O)n1C)CCCC2.CC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2
InChIInChI=1S/C19H29NO3.C17H21F2N3O.C16H21N3O.C11H14N4.C11H18N2O/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13;1-11(2)15-12-6-3-4-7-13(12)16(19-15)20-10-14-17-8-5-9-18-14;1-9(2)15-10(3)5-6-11(13-15)14-8-4-7-12-14;1-8(2)13-10-7-5-4-6-9(10)11(14)12(13)3/h6-10,14,16-17H,11-13H2,1-5H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;5,8-9,11,15H,3-4,6-7,10H2,1-2H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3
InChIKeyMMUMOYHGQVMAJQ-UHFFFAOYSA-N
XLogP15.03
TPSA186.43 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.72
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole with MolForge

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Related Compounds

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tert-butyl (2S,4R)-4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazole
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[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
CID 167685028
[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] 2-[4-[[4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]methyl]piperidin-1-yl]acetate
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1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[3-(1-methylpyrazol-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
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1-O-benzyl 2-O-tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
CID 161692965
1-O-benzyl 2-O-tert-butyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate;1-O-benzyl 2-O-methyl (2S,5S)-5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
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[5-Methyl-3-[7-morpholin-4-yl-5-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrazol-1-yl]methyl 3-ethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole (CID 159611920) is tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole is C=C1C=CC(n2cccn2)=NN1C(C)C.CC(C)C1CC(OCc2ccccc2)CN1C(=O)OC(C)(C)C.CC(C)C1N=C(OCc2ncccn2)C2=C1CCCC2.CC(C)n1c2c(c(=O)n1C)CCCC2.CC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2.
What is the InChIKey of tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is MMUMOYHGQVMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3.C17H21F2N3O.C16H21N3O.C11H14N4.C11H18N2O/c1-14(2)17-11-16(22-13-15-9-7-6-8-10-15)12-20(17)18(21)23-19(3,4)5;1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13;1-11(2)15-12-6-3-4-7-13(12)16(19-15)20-10-14-17-8-5-9-18-14;1-9(2)15-10(3)5-6-11(13-15)14-8-4-7-12-14;1-8(2)13-10-7-5-4-6-9(10)11(14)12(13)3/h6-10,14,16-17H,11-13H2,1-5H3;5-7,10,12H,3-4,8-9,11H2,1-2H3;5,8-9,11,15H,3-4,6-7,10H2,1-2H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole?
tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 1308.72 g/mol, XLogP of 15.03, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenylmethoxy-2-propan-2-ylpyrrolidine-1-carboxylate;3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole;6-methylidene-1-propan-2-yl-3-pyrazol-1-ylpyridazine;2-methyl-1-propan-2-yl-4,5,6,7-tetrahydroindazol-3-one;1-propan-2-yl-3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 159611920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).