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

C32H28F2N4O2 — CID 137423071

IUPAC1-[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
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C32H28F2N4O2/c1-18-12-26(29(20-9-5-4-6-10-20)37-28(18)21-11-7-8-19(13-21)17-35)36-31(40)38-30-22-14-24(33)25(34)15-23(22)32(2,3)16-27(30)39/h4-15,27,30,39H,16H2,1-3H3,(H2,36,38,40)/t27-,30-/m1/s1
InChIKeyCIOIHAOOIJOMNY-POURPWNDSA-N
MW538.60 g/mol
LogP6.78
Rot. Bonds4

About 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

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 (PubChem CID 137423071) has the molecular formula C32H28F2N4O2 and a molecular weight of 538.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID137423071
Molecular FormulaC32H28F2N4O2
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name1-[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
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cccc(C#N)c1
InChIInChI=1S/C32H28F2N4O2/c1-18-12-26(29(20-9-5-4-6-10-20)37-28(18)21-11-7-8-19(13-21)17-35)36-31(40)38-30-22-14-24(33)25(34)15-23(22)32(2,3)16-27(30)39/h4-15,27,30,39H,16H2,1-3H3,(H2,36,38,40)/t27-,30-/m1/s1
InChIKeyCIOIHAOOIJOMNY-POURPWNDSA-N
XLogP6.78
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-[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
5-[[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoylamino]-3-methyl-6-phenylpyridine-2-carboxamide
CID 137423004
US10399945, Example 52
CID 137423013
US10399945, Example 11
CID 137423023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(-c2ccccc2)nc1-c1cccc(C#N)c1.
What is the InChIKey of 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?
The InChIKey is CIOIHAOOIJOMNY-POURPWNDSA-N. The full InChI is InChI=1S/C32H28F2N4O2/c1-18-12-26(29(20-9-5-4-6-10-20)37-28(18)21-11-7-8-19(13-21)17-35)36-31(40)38-30-22-14-24(33)25(34)15-23(22)32(2,3)16-27(30)39/h4-15,27,30,39H,16H2,1-3H3,(H2,36,38,40)/t27-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 538.60 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137423071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).