(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C27H30F2N6O2 — CID 144629163

IUPAC(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCC1(C)C[C@@H](O)Cc2cc(F)c(F)cc21.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(N)=O
InChIInChI=1S/C15H16N6O.C12H14F2O/c1-10-13(11-8-17-20(2)9-11)19-21(14(10)18-15(16)22)12-6-4-3-5-7-12;1-12(2)6-8(15)3-7-4-10(13)11(14)5-9(7)12/h3-9H,1-2H3,(H3,16,18,22);4-5,8,15H,3,6H2,1-2H3/t;8-/m.0/s1
InChIKeyVBQKZIDWUNJLOL-WDBKTSHHSA-N
MW508.57 g/mol
LogP4.62
Rot. Bonds3

About (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 144629163) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID144629163
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCC1(C)C[C@@H](O)Cc2cc(F)c(F)cc21.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(N)=O
InChIInChI=1S/C15H16N6O.C12H14F2O/c1-10-13(11-8-17-20(2)9-11)19-21(14(10)18-15(16)22)12-6-4-3-5-7-12;1-12(2)6-8(15)3-7-4-10(13)11(14)5-9(7)12/h3-9H,1-2H3,(H3,16,18,22);4-5,8,15H,3,6H2,1-2H3/t;8-/m.0/s1
InChIKeyVBQKZIDWUNJLOL-WDBKTSHHSA-N
XLogP4.62
TPSA110.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169258
(4,5-dimethyl-2-phenylpyrazol-3-yl)urea;7-(hydroxymethyl)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol
CID 144629235
1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90168972
1-[(1R,2R)-5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169169
1-(5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 122658035
phenyl N-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamate
CID 89189120
1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355241
ethane;1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]urea
CID 144629141
1-[(1R,3Z,5Z,10R)-10-hydroxy-8,8-dimethyl-7-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169142
1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355264
1-[(3R,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145013507
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
CID 130355187

Frequently Asked Questions

What is the IUPAC name of (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 144629163) is (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is CC1(C)C[C@@H](O)Cc2cc(F)c(F)cc21.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(N)=O.
What is the InChIKey of (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is VBQKZIDWUNJLOL-WDBKTSHHSA-N. The full InChI is InChI=1S/C15H16N6O.C12H14F2O/c1-10-13(11-8-17-20(2)9-11)19-21(14(10)18-15(16)22)12-6-4-3-5-7-12;1-12(2)6-8(15)3-7-4-10(13)11(14)5-9(7)12/h3-9H,1-2H3,(H3,16,18,22);4-5,8,15H,3,6H2,1-2H3/t;8-/m.0/s1.
What are the key properties of (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
(2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 508.57 g/mol, XLogP of 4.62, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6,7-difluoro-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol;[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 144629163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).