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

C24H23F2N3O2 — CID 137423098

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-3-pyridinyl)urea
SMILESCC1(C)C[C@@H](O)[C@H](NC(=O)Nc2cccnc2-c2ccccc2)c2cc(F)c(F)cc21
InChIInChI=1S/C24H23F2N3O2/c1-24(2)13-20(30)22(15-11-17(25)18(26)12-16(15)24)29-23(31)28-19-9-6-10-27-21(19)14-7-4-3-5-8-14/h3-12,20,22,30H,13H2,1-2H3,(H2,28,29,31)/t20-,22-/m1/s1
InChIKeyIMFBAKHOZNLTRT-IFMALSPDSA-N
MW423.46 g/mol
LogP4.93
Rot. Bonds3

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

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-3-pyridinyl)urea (PubChem CID 137423098) has the molecular formula C24H23F2N3O2 and a molecular weight of 423.46 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-(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-(2-phenyl-3-pyridinyl)urea
PubChem CID137423098
Molecular FormulaC24H23F2N3O2
Molecular Weight423.46 g/mol
Exact Mass423.18
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-3-pyridinyl)urea
SMILESCC1(C)C[C@@H](O)[C@H](NC(=O)Nc2cccnc2-c2ccccc2)c2cc(F)c(F)cc21
InChIInChI=1S/C24H23F2N3O2/c1-24(2)13-20(30)22(15-11-17(25)18(26)12-16(15)24)29-23(31)28-19-9-6-10-27-21(19)14-7-4-3-5-8-14/h3-12,20,22,30H,13H2,1-2H3,(H2,28,29,31)/t20-,22-/m1/s1
InChIKeyIMFBAKHOZNLTRT-IFMALSPDSA-N
XLogP4.93
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.93
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-(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-(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-(2-phenyl-3-pyridinyl)urea (CID 137423098) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(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-(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-(2-phenyl-3-pyridinyl)urea is CC1(C)C[C@@H](O)[C@H](NC(=O)Nc2cccnc2-c2ccccc2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-3-pyridinyl)urea?
The InChIKey is IMFBAKHOZNLTRT-IFMALSPDSA-N. The full InChI is InChI=1S/C24H23F2N3O2/c1-24(2)13-20(30)22(15-11-17(25)18(26)12-16(15)24)29-23(31)28-19-9-6-10-27-21(19)14-7-4-3-5-8-14/h3-12,20,22,30H,13H2,1-2H3,(H2,28,29,31)/t20-,22-/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-(2-phenyl-3-pyridinyl)urea?
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2-phenyl-3-pyridinyl)urea has a molecular weight of 423.46 g/mol, XLogP of 4.93, 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-(2-phenyl-3-pyridinyl)urea is sourced from PubChem (CID 137423098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).