1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea

C25H25F2N3O2 — CID 137422998

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea
SMILESCc1cnc(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c1
InChIInChI=1S/C25H25F2N3O2/c1-14-9-20(22(28-13-14)15-7-5-4-6-8-15)29-24(32)30-23-16-10-18(26)19(27)11-17(16)25(2,3)12-21(23)31/h4-11,13,21,23,31H,12H2,1-3H3,(H2,29,30,32)/t21-,23-/m1/s1
InChIKeyZLLGBLKBCFUFLQ-FYYLOGMGSA-N
MW437.49 g/mol
LogP5.24
Rot. Bonds3

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea (PubChem CID 137422998) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea
PubChem CID137422998
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea
SMILESCc1cnc(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c1
InChIInChI=1S/C25H25F2N3O2/c1-14-9-20(22(28-13-14)15-7-5-4-6-8-15)29-24(32)30-23-16-10-18(26)19(27)11-17(16)25(2,3)12-21(23)31/h4-11,13,21,23,31H,12H2,1-3H3,(H2,29,30,32)/t21-,23-/m1/s1
InChIKeyZLLGBLKBCFUFLQ-FYYLOGMGSA-N
XLogP5.24
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea with MolForge

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Related Compounds

US10399945, Example 50
CID 137422912
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422929
US10399945, Example 15
CID 137422939
US10399945, Example 39
CID 137422942
US10399945, Example 59
CID 137422946
US10399945, Example 49
CID 137422947
US10399945, Example 44a
CID 137422956
US10399945, Example 53
CID 137422962
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422964
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-(hydroxymethyl)-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422966
US10399945, Example 62
CID 137422969
US10399945, Example 17
CID 137422976

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
The IUPAC name of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea (CID 137422998) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
The canonical SMILES for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea is Cc1cnc(-c2ccccc2)c(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c1.
What is the InChIKey of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
The InChIKey is ZLLGBLKBCFUFLQ-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-14-9-20(22(28-13-14)15-7-5-4-6-8-15)29-24(32)30-23-16-10-18(26)19(27)11-17(16)25(2,3)12-21(23)31/h4-11,13,21,23,31H,12H2,1-3H3,(H2,29,30,32)/t21-,23-/m1/s1.
What are the key properties of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea?
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea has a molecular weight of 437.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea is sourced from PubChem (CID 137422998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).