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

C32H31F2N3O3 — CID 137422964

IUPAC1-[(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
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cccc(CO)c1
InChIInChI=1S/C32H31F2N3O3/c1-18-12-26(29(20-9-5-4-6-10-20)36-28(18)21-11-7-8-19(13-21)17-38)35-31(40)37-30-22-14-24(33)25(34)15-23(22)32(2,3)16-27(30)39/h4-15,27,30,38-39H,16-17H2,1-3H3,(H2,35,37,40)/t27-,30-/m1/s1
InChIKeyHBGORXGZRUUVDQ-POURPWNDSA-N
MW543.61 g/mol
LogP6.40
Rot. Bonds5

About 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

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 (PubChem CID 137422964) has the molecular formula C32H31F2N3O3 and a molecular weight of 543.61 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-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea
PubChem CID137422964
Molecular FormulaC32H31F2N3O3
Molecular Weight543.61 g/mol
Exact Mass543.23
IUPAC Name1-[(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
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cccc(CO)c1
InChIInChI=1S/C32H31F2N3O3/c1-18-12-26(29(20-9-5-4-6-10-20)36-28(18)21-11-7-8-19(13-21)17-38)35-31(40)37-30-22-14-24(33)25(34)15-23(22)32(2,3)16-27(30)39/h4-15,27,30,38-39H,16-17H2,1-3H3,(H2,35,37,40)/t27-,30-/m1/s1
InChIKeyHBGORXGZRUUVDQ-POURPWNDSA-N
XLogP6.40
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 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 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 39
CID 137422942
US10399945, Example 49
CID 137422947
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
US10399945, Example 52
CID 137423013
US10399945, Example 11
CID 137423023
US10399945, Example 38
CID 137423034
1-[6-(3-cyanophenyl)-5-methyl-2-phenyl-3-pyridinyl]-3-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]urea
CID 137423071

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-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea (CID 137422964) is 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.
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-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-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-c1cccc(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-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea?
The InChIKey is HBGORXGZRUUVDQ-POURPWNDSA-N. The full InChI is InChI=1S/C32H31F2N3O3/c1-18-12-26(29(20-9-5-4-6-10-20)36-28(18)21-11-7-8-19(13-21)17-38)35-31(40)37-30-22-14-24(33)25(34)15-23(22)32(2,3)16-27(30)39/h4-15,27,30,38-39H,16-17H2,1-3H3,(H2,35,37,40)/t27-,30-/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-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea has a molecular weight of 543.61 g/mol, XLogP of 6.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 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-[3-(hydroxymethyl)phenyl]-5-methyl-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137422964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).