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

C32H33F2N5O3 — CID 137423021

IUPAC1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-c1cnc(C(C)(C)O)nc1
InChIInChI=1S/C32H33F2N5O3/c1-17-11-24(37-30(41)39-28-20-12-22(33)23(34)13-21(20)31(2,3)14-25(28)40)27(18-9-7-6-8-10-18)38-26(17)19-15-35-29(36-16-19)32(4,5)42/h6-13,15-16,25,28,40,42H,14H2,1-5H3,(H2,37,39,41)/t25-,28-/m1/s1
InChIKeyHWVQNXSYFNWAIF-LEAFIULHSA-N
MW573.64 g/mol
LogP5.92
Rot. Bonds5

About 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea (PubChem CID 137423021) has the molecular formula C32H33F2N5O3 and a molecular weight of 573.64 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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea
PubChem CID137423021
Molecular FormulaC32H33F2N5O3
Molecular Weight573.64 g/mol
Exact Mass573.26
IUPAC Name1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-c1cnc(C(C)(C)O)nc1
InChIInChI=1S/C32H33F2N5O3/c1-17-11-24(37-30(41)39-28-20-12-22(33)23(34)13-21(20)31(2,3)14-25(28)40)27(18-9-7-6-8-10-18)38-26(17)19-15-35-29(36-16-19)32(4,5)42/h6-13,15-16,25,28,40,42H,14H2,1-5H3,(H2,37,39,41)/t25-,28-/m1/s1
InChIKeyHWVQNXSYFNWAIF-LEAFIULHSA-N
XLogP5.92
TPSA120.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 55.92
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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea with MolForge

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Related Compounds

US10399945, Example 15
CID 137422939
US10399945, Example 59
CID 137422946
US10399945, Example 49
CID 137422947
US10399945, Example 44a
CID 137422956
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

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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea (CID 137423021) is 1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-c1cnc(C(C)(C)O)nc1.
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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea?
The InChIKey is HWVQNXSYFNWAIF-LEAFIULHSA-N. The full InChI is InChI=1S/C32H33F2N5O3/c1-17-11-24(37-30(41)39-28-20-12-22(33)23(34)13-21(20)31(2,3)14-25(28)40)27(18-9-7-6-8-10-18)38-26(17)19-15-35-29(36-16-19)32(4,5)42/h6-13,15-16,25,28,40,42H,14H2,1-5H3,(H2,37,39,41)/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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-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-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea has a molecular weight of 573.64 g/mol, XLogP of 5.92, 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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137423021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).