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

C30H29F2N5O2 — CID 137422956

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-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)cn1
InChIInChI=1S/C30H29F2N5O2/c1-16-10-24(27(18-8-6-5-7-9-18)36-26(16)19-14-33-17(2)34-15-19)35-29(39)37-28-20-11-22(31)23(32)12-21(20)30(3,4)13-25(28)38/h5-12,14-15,25,28,38H,13H2,1-4H3,(H2,35,37,39)/t25-,28-/m1/s1
InChIKeyOGIYYNGFEXVCHG-LEAFIULHSA-N
MW529.59 g/mol
LogP6.01
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-methylpyrimidin-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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea (PubChem CID 137422956) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 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-methylpyrimidin-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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea
PubChem CID137422956
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-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)cn1
InChIInChI=1S/C30H29F2N5O2/c1-16-10-24(27(18-8-6-5-7-9-18)36-26(16)19-14-33-17(2)34-15-19)35-29(39)37-28-20-11-22(31)23(32)12-21(20)30(3,4)13-25(28)38/h5-12,14-15,25,28,38H,13H2,1-4H3,(H2,35,37,39)/t25-,28-/m1/s1
InChIKeyOGIYYNGFEXVCHG-LEAFIULHSA-N
XLogP6.01
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 56.01
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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,3R)-4-[[6-(3-tert-butylphenyl)-2-methyl-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 46905071
US10399945, Example 15
CID 137422939
US10399945, Example 39
CID 137422942
US10399945, Example 59
CID 137422946
US10399945, Example 49
CID 137422947
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 54
CID 137423021
US10399945, Example 11
CID 137423023
US10399945, Example 51
CID 137423028
US10399945, Example 38
CID 137423034

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-methylpyrimidin-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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea (CID 137422956) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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)cn1.
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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea?
The InChIKey is OGIYYNGFEXVCHG-LEAFIULHSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-16-10-24(27(18-8-6-5-7-9-18)36-26(16)19-14-33-17(2)34-15-19)35-29(39)37-28-20-11-22(31)23(32)12-21(20)30(3,4)13-25(28)38/h5-12,14-15,25,28,38H,13H2,1-4H3,(H2,35,37,39)/t25-,28-/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-methylpyrimidin-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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea has a molecular weight of 529.59 g/mol, XLogP of 6.01, 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-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137422956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).