1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea

C36H44F4N6O2 — CID 143350202

IUPAC1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nc2c(n1C1C[C@H]3CC[C@@H](C1)N3CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1)CCN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C36H44F4N6O2/c1-23-41-31-22-43(33(47)35(2,3)4)19-16-32(31)46(23)30-20-28-14-15-29(21-30)44(28)17-5-18-45(27-12-8-25(37)9-13-27)34(48)42-26-10-6-24(7-11-26)36(38,39)40/h6-13,28-30H,5,14-22H2,1-4H3,(H,42,48)/t28-,29+,30?
InChIKeyHGJPAOAJLMCJIY-BWMKXQIXSA-N
MW668.78 g/mol
LogP7.58
Rot. Bonds7

About 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 143350202) has the molecular formula C36H44F4N6O2 and a molecular weight of 668.78 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID143350202
Molecular FormulaC36H44F4N6O2
Molecular Weight668.78 g/mol
Exact Mass668.35
IUPAC Name1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCc1nc2c(n1C1C[C@H]3CC[C@@H](C1)N3CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1)CCN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C36H44F4N6O2/c1-23-41-31-22-43(33(47)35(2,3)4)19-16-32(31)46(23)30-20-28-14-15-29(21-30)44(28)17-5-18-45(27-12-8-25(37)9-13-27)34(48)42-26-10-6-24(7-11-26)36(38,39)40/h6-13,28-30H,5,14-22H2,1-4H3,(H,42,48)/t28-,29+,30?
InChIKeyHGJPAOAJLMCJIY-BWMKXQIXSA-N
XLogP7.58
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 143350202) is 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea is Cc1nc2c(n1C1C[C@H]3CC[C@@H](C1)N3CCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1)CCN(C(=O)C(C)(C)C)C2.
What is the InChIKey of 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HGJPAOAJLMCJIY-BWMKXQIXSA-N. The full InChI is InChI=1S/C36H44F4N6O2/c1-23-41-31-22-43(33(47)35(2,3)4)19-16-32(31)46(23)30-20-28-14-15-29(21-30)44(28)17-5-18-45(27-12-8-25(37)9-13-27)34(48)42-26-10-6-24(7-11-26)36(38,39)40/h6-13,28-30H,5,14-22H2,1-4H3,(H,42,48)/t28-,29+,30?.
What are the key properties of 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 668.78 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-3-[5-(2,2-dimethylpropanoyl)-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143350202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).