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

C28H27F2N5O2 — CID 137422962

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cn[nH]c1
InChIInChI=1S/C28H27F2N5O2/c1-15-9-22(25(16-7-5-4-6-8-16)34-24(15)17-13-31-32-14-17)33-27(37)35-26-18-10-20(29)21(30)11-19(18)28(2,3)12-23(26)36/h4-11,13-14,23,26,36H,12H2,1-3H3,(H,31,32)(H2,33,35,37)/t23-,26-/m1/s1
InChIKeySLTVCJIAPCAUDV-ZEQKJWHPSA-N
MW503.55 g/mol
LogP5.63
Rot. Bonds4

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

1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea (PubChem CID 137422962) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 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-2-phenyl-6-(1H-pyrazol-4-yl)-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-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea
PubChem CID137422962
Molecular FormulaC28H27F2N5O2
Molecular Weight503.55 g/mol
Exact Mass503.21
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cn[nH]c1
InChIInChI=1S/C28H27F2N5O2/c1-15-9-22(25(16-7-5-4-6-8-16)34-24(15)17-13-31-32-14-17)33-27(37)35-26-18-10-20(29)21(30)11-19(18)28(2,3)12-23(26)36/h4-11,13-14,23,26,36H,12H2,1-3H3,(H,31,32)(H2,33,35,37)/t23-,26-/m1/s1
InChIKeySLTVCJIAPCAUDV-ZEQKJWHPSA-N
XLogP5.63
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.63
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-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

US10399945, Example 39
CID 137422942
US10399945, Example 49
CID 137422947
US10399945, Example 61b
CID 137422963
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 11
CID 137423023
US10399945, Example 51
CID 137423028
US10399945, Example 38
CID 137423034
US10399945, Example 48a
CID 137423066
US10399945, Example 36
CID 137423098
1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-(5-methyl-2-phenyl-3-pyridinyl)urea
CID 156596220

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-2-phenyl-6-(1H-pyrazol-4-yl)-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-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea (CID 137422962) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-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-2-phenyl-6-(1H-pyrazol-4-yl)-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-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cn[nH]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-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea?
The InChIKey is SLTVCJIAPCAUDV-ZEQKJWHPSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-15-9-22(25(16-7-5-4-6-8-16)34-24(15)17-13-31-32-14-17)33-27(37)35-26-18-10-20(29)21(30)11-19(18)28(2,3)12-23(26)36/h4-11,13-14,23,26,36H,12H2,1-3H3,(H,31,32)(H2,33,35,37)/t23-,26-/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-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea?
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea has a molecular weight of 503.55 g/mol, XLogP of 5.63, 4 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-[5-methyl-2-phenyl-6-(1H-pyrazol-4-yl)-3-pyridinyl]urea is sourced from PubChem (CID 137422962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).