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-(oxan-4-yl)-3-pyridinyl]urea

C30H34F2N4O4 — CID 146681913

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-(oxan-4-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1ccnc(CO)c1
InChIInChI=1S/C30H34F2N4O4/c1-16-10-24(27(17-5-8-40-9-6-17)35-26(16)18-4-7-33-19(11-18)15-37)34-29(39)36-28-20-12-22(31)23(32)13-21(20)30(2,3)14-25(28)38/h4,7,10-13,17,25,28,37-38H,5-6,8-9,14-15H2,1-3H3,(H2,34,36,39)/t25-,28-/m1/s1
InChIKeySJZJYICVEKMIMV-LEAFIULHSA-N
MW552.62 g/mol
LogP5.02
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-(oxan-4-yl)-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-(oxan-4-yl)-3-pyridinyl]urea (PubChem CID 146681913) has the molecular formula C30H34F2N4O4 and a molecular weight of 552.62 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-(oxan-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-[6-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea
PubChem CID146681913
Molecular FormulaC30H34F2N4O4
Molecular Weight552.62 g/mol
Exact Mass552.25
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-(oxan-4-yl)-3-pyridinyl]urea
SMILESCc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)nc1-c1ccnc(CO)c1
InChIInChI=1S/C30H34F2N4O4/c1-16-10-24(27(17-5-8-40-9-6-17)35-26(16)18-4-7-33-19(11-18)15-37)34-29(39)36-28-20-12-22(31)23(32)13-21(20)30(2,3)14-25(28)38/h4,7,10-13,17,25,28,37-38H,5-6,8-9,14-15H2,1-3H3,(H2,34,36,39)/t25-,28-/m1/s1
InChIKeySJZJYICVEKMIMV-LEAFIULHSA-N
XLogP5.02
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(oxan-4-yl)-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 59
CID 137422946
US10399945, Example 49
CID 137422947
US10399945, Example 44a
CID 137422956
US10399945, Example 61b
CID 137422963
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-(oxan-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-[6-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea (CID 146681913) 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-(oxan-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-[6-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-(oxan-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-[6-[2-(hydroxymethyl)-4-pyridinyl]-5-methyl-2-(oxan-4-yl)-3-pyridinyl]urea is Cc1cc(NC(=O)N[C@@H]2c3cc(F)c(F)cc3C(C)(C)C[C@H]2O)c(C2CCOCC2)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-(oxan-4-yl)-3-pyridinyl]urea?
The InChIKey is SJZJYICVEKMIMV-LEAFIULHSA-N. The full InChI is InChI=1S/C30H34F2N4O4/c1-16-10-24(27(17-5-8-40-9-6-17)35-26(16)18-4-7-33-19(11-18)15-37)34-29(39)36-28-20-12-22(31)23(32)13-21(20)30(2,3)14-25(28)38/h4,7,10-13,17,25,28,37-38H,5-6,8-9,14-15H2,1-3H3,(H2,34,36,39)/t25-,28-/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-(oxan-4-yl)-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-(oxan-4-yl)-3-pyridinyl]urea has a molecular weight of 552.62 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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-(oxan-4-yl)-3-pyridinyl]urea is sourced from PubChem (CID 146681913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).