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

C29H28F2N4O2S — CID 137422912

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea
SMILESCc1ncc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)s1
InChIInChI=1S/C29H28F2N4O2S/c1-15-10-22(26(17-8-6-5-7-9-17)34-25(15)24-14-32-16(2)38-24)33-28(37)35-27-18-11-20(30)21(31)12-19(18)29(3,4)13-23(27)36/h5-12,14,23,27,36H,13H2,1-4H3,(H2,33,35,37)/t23-,27-/m1/s1
InChIKeyMDIZUFAXKUESME-YIXXDRMTSA-N
MW534.63 g/mol
LogP6.67
Rot. Bonds4

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methyl-1,3-thiazol-5-yl)-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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea (PubChem CID 137422912) has the molecular formula C29H28F2N4O2S and a molecular weight of 534.63 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-6-(2-methyl-1,3-thiazol-5-yl)-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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea
PubChem CID137422912
Molecular FormulaC29H28F2N4O2S
Molecular Weight534.63 g/mol
Exact Mass534.19
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea
SMILESCc1ncc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)s1
InChIInChI=1S/C29H28F2N4O2S/c1-15-10-22(26(17-8-6-5-7-9-17)34-25(15)24-14-32-16(2)38-24)33-28(37)35-27-18-11-20(30)21(31)12-19(18)29(3,4)13-23(27)36/h5-12,14,23,27,36H,13H2,1-4H3,(H2,33,35,37)/t23-,27-/m1/s1
InChIKeyMDIZUFAXKUESME-YIXXDRMTSA-N
XLogP6.67
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10399945, Example 17
CID 137422976
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea
CID 137422989
US10399945, Example 37a
CID 137422998
US10399945, Example 11
CID 137423023
US10399945, Example 51
CID 137423028
US10399945, Example 38
CID 137423034
US10399945, Example 48a
CID 137423066
US10399945, Example 36
CID 137423098
1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea
CID 156596220
1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea
CID 156596223
1-[(1R,2S)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(5-methyl-2-phenyl-3-pyridinyl)urea
CID 156596229
1-[(1R,2S)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea
CID 156596231

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-6-(2-methyl-1,3-thiazol-5-yl)-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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea (CID 137422912) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methyl-1,3-thiazol-5-yl)-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-6-(2-methyl-1,3-thiazol-5-yl)-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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea is Cc1ncc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)s1.
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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea?
The InChIKey is MDIZUFAXKUESME-YIXXDRMTSA-N. The full InChI is InChI=1S/C29H28F2N4O2S/c1-15-10-22(26(17-8-6-5-7-9-17)34-25(15)24-14-32-16(2)38-24)33-28(37)35-27-18-11-20(30)21(31)12-19(18)29(3,4)13-23(27)36/h5-12,14,23,27,36H,13H2,1-4H3,(H2,33,35,37)/t23-,27-/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-6-(2-methyl-1,3-thiazol-5-yl)-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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea has a molecular weight of 534.63 g/mol, XLogP of 6.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-6-(2-methyl-1,3-thiazol-5-yl)-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137422912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).