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

C25H25F2N3O2 — CID 137423034

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(4-methyl-2-phenyl-3-pyridinyl)urea
SMILESCc1ccnc(-c2ccccc2)c1NC(=O)N[C@@H]1c2cc(F)c(F)cc2C(C)(C)C[C@H]1O
InChIInChI=1S/C25H25F2N3O2/c1-14-9-10-28-22(15-7-5-4-6-8-15)21(14)29-24(32)30-23-16-11-18(26)19(27)12-17(16)25(2,3)13-20(23)31/h4-12,20,23,31H,13H2,1-3H3,(H2,29,30,32)/t20-,23-/m1/s1
InChIKeyLYTSEVLKINEKJT-NFBKMPQASA-N
MW437.49 g/mol
LogP5.24
Rot. Bonds3

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(4-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-(4-methyl-2-phenyl-3-pyridinyl)urea (PubChem CID 137423034) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 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-(4-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-(4-methyl-2-phenyl-3-pyridinyl)urea
PubChem CID137423034
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(4-methyl-2-phenyl-3-pyridinyl)urea
SMILESCc1ccnc(-c2ccccc2)c1NC(=O)N[C@@H]1c2cc(F)c(F)cc2C(C)(C)C[C@H]1O
InChIInChI=1S/C25H25F2N3O2/c1-14-9-10-28-22(15-7-5-4-6-8-15)21(14)29-24(32)30-23-16-11-18(26)19(27)12-17(16)25(2,3)13-20(23)31/h4-12,20,23,31H,13H2,1-3H3,(H2,29,30,32)/t20-,23-/m1/s1
InChIKeyLYTSEVLKINEKJT-NFBKMPQASA-N
XLogP5.24
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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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-(4-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-(4-methyl-2-phenyl-3-pyridinyl)urea (CID 137423034) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(4-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-(4-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-(4-methyl-2-phenyl-3-pyridinyl)urea is Cc1ccnc(-c2ccccc2)c1NC(=O)N[C@@H]1c2cc(F)c(F)cc2C(C)(C)C[C@H]1O.
What is the InChIKey of 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(4-methyl-2-phenyl-3-pyridinyl)urea?
The InChIKey is LYTSEVLKINEKJT-NFBKMPQASA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-14-9-10-28-22(15-7-5-4-6-8-15)21(14)29-24(32)30-23-16-11-18(26)19(27)12-17(16)25(2,3)13-20(23)31/h4-12,20,23,31H,13H2,1-3H3,(H2,29,30,32)/t20-,23-/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-(4-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-(4-methyl-2-phenyl-3-pyridinyl)urea has a molecular weight of 437.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 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-(4-methyl-2-phenyl-3-pyridinyl)urea is sourced from PubChem (CID 137423034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).