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

C30H29F2N5O2 — CID 137422947

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea
SMILESCc1cc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)cnn1
InChIInChI=1S/C30H29F2N5O2/c1-16-10-24(27(18-8-6-5-7-9-18)35-26(16)19-11-17(2)37-33-15-19)34-29(39)36-28-20-12-22(31)23(32)13-21(20)30(3,4)14-25(28)38/h5-13,15,25,28,38H,14H2,1-4H3,(H2,34,36,39)/t25-,28-/m1/s1
InChIKeySLTMVQKRONZPLB-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-(6-methylpyridazin-4-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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea (PubChem CID 137422947) 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-(6-methylpyridazin-4-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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea
PubChem CID137422947
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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea
SMILESCc1cc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)cnn1
InChIInChI=1S/C30H29F2N5O2/c1-16-10-24(27(18-8-6-5-7-9-18)35-26(16)19-11-17(2)37-33-15-19)34-29(39)36-28-20-12-22(31)23(32)13-21(20)30(3,4)14-25(28)38/h5-13,15,25,28,38H,14H2,1-4H3,(H2,34,36,39)/t25-,28-/m1/s1
InChIKeySLTMVQKRONZPLB-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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

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 44a
CID 137422956
US10399945, Example 53
CID 137422962
US10399945, Example 61b
CID 137422963
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
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

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-(6-methylpyridazin-4-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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea (CID 137422947) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(6-methylpyridazin-4-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-(6-methylpyridazin-4-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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea is Cc1cc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4cc(F)c(F)cc4C(C)(C)C[C@H]3O)cc2C)cnn1.
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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea?
The InChIKey is SLTMVQKRONZPLB-LEAFIULHSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-16-10-24(27(18-8-6-5-7-9-18)35-26(16)19-11-17(2)37-33-15-19)34-29(39)36-28-20-12-22(31)23(32)13-21(20)30(3,4)14-25(28)38/h5-13,15,25,28,38H,14H2,1-4H3,(H2,34,36,39)/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-(6-methylpyridazin-4-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-(6-methylpyridazin-4-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-(6-methylpyridazin-4-yl)-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137422947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).