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

C31H30F2N4O3 — CID 137423110

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(hydroxymethyl)-4-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-c1ccnc(CO)c1
InChIInChI=1S/C31H30F2N4O3/c1-17-11-25(28(18-7-5-4-6-8-18)36-27(17)19-9-10-34-20(12-19)16-38)35-30(40)37-29-21-13-23(32)24(33)14-22(21)31(2,3)15-26(29)39/h4-14,26,29,38-39H,15-16H2,1-3H3,(H2,35,37,40)/t26-,29-/m1/s1
InChIKeyPMRXIUUXGGEYOQ-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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea (PubChem CID 137423110) 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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea
PubChem CID137423110
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-[2-(hydroxymethyl)-4-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-c1ccnc(CO)c1
InChIInChI=1S/C31H30F2N4O3/c1-17-11-25(28(18-7-5-4-6-8-18)36-27(17)19-9-10-34-20(12-19)16-38)35-30(40)37-29-21-13-23(32)24(33)14-22(21)31(2,3)15-26(29)39/h4-14,26,29,38-39H,15-16H2,1-3H3,(H2,35,37,40)/t26-,29-/m1/s1
InChIKeyPMRXIUUXGGEYOQ-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-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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 59
CID 137422946
US10399945, Example 49
CID 137422947
US10399945, Example 44a
CID 137422956
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-[6-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea (CID 137423110) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-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-c1ccnc(CO)c1.
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-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea?
The InChIKey is PMRXIUUXGGEYOQ-GGXMVOPNSA-N. The full InChI is InChI=1S/C31H30F2N4O3/c1-17-11-25(28(18-7-5-4-6-8-18)36-27(17)19-9-10-34-20(12-19)16-38)35-30(40)37-29-21-13-23(32)24(33)14-22(21)31(2,3)15-26(29)39/h4-14,26,29,38-39H,15-16H2,1-3H3,(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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137423110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).