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

C31H30F2N4O3 — CID 137422989

IUPAC1-[(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
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1ccc(CO)nc1
InChIInChI=1S/C31H30F2N4O3/c1-17-11-25(28(18-7-5-4-6-8-18)36-27(17)19-9-10-20(16-38)34-15-19)35-30(40)37-29-21-12-23(32)24(33)13-22(21)31(2,3)14-26(29)39/h4-13,15,26,29,38-39H,14,16H2,1-3H3,(H2,35,37,40)/t26-,29-/m1/s1
InChIKeyKWLWQRIGXFWGLB-GGXMVOPNSA-N
MW544.60 g/mol
LogP5.79
Rot. Bonds5

About 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

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 (PubChem CID 137422989) has the molecular formula C31H30F2N4O3 and a molecular weight of 544.60 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-[6-[6-(hydroxymethyl)-3-pyridinyl]-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-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea
PubChem CID137422989
Molecular FormulaC31H30F2N4O3
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name1-[(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
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1ccc(CO)nc1
InChIInChI=1S/C31H30F2N4O3/c1-17-11-25(28(18-7-5-4-6-8-18)36-27(17)19-9-10-20(16-38)34-15-19)35-30(40)37-29-21-12-23(32)24(33)13-22(21)31(2,3)14-26(29)39/h4-13,15,26,29,38-39H,14,16H2,1-3H3,(H2,35,37,40)/t26-,29-/m1/s1
InChIKeyKWLWQRIGXFWGLB-GGXMVOPNSA-N
XLogP5.79
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

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-[6-[6-(hydroxymethyl)-3-pyridinyl]-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-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea (CID 137422989) is 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.
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-[6-[6-(hydroxymethyl)-3-pyridinyl]-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-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1ccc(CO)nc1.
What is the InChIKey of 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?
The InChIKey is KWLWQRIGXFWGLB-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-17-11-25(28(18-7-5-4-6-8-18)36-27(17)19-9-10-20(16-38)34-15-19)35-30(40)37-29-21-12-23(32)24(33)13-22(21)31(2,3)14-26(29)39/h4-13,15,26,29,38-39H,14,16H2,1-3H3,(H2,35,37,40)/t26-,29-/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-[6-[6-(hydroxymethyl)-3-pyridinyl]-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-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea has a molecular weight of 544.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 4 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-[6-[6-(hydroxymethyl)-3-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137422989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).