N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide

C30H42FN5O2 — CID 50992722

IUPACN-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CCN(C(=O)C(C)(C)C)C3)C2)c1cccc(F)c1
InChIInChI=1S/C30H42FN5O2/c1-19-32-27-18-34(29(38)30(3,4)5)13-12-28(27)36(19)25-16-23-9-10-24(17-25)35(23)14-11-26(33-20(2)37)21-7-6-8-22(31)15-21/h6-8,15,23-26H,9-14,16-18H2,1-5H3,(H,33,37)/t23-,24+,25?,26-/m0/s1
InChIKeyOALXFTNKIGJWPY-HLMSNRGBSA-N
MW523.70 g/mol
LogP4.70
Rot. Bonds6

About N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide

N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide (PubChem CID 50992722) has the molecular formula C30H42FN5O2 and a molecular weight of 523.70 g/mol. Its IUPAC name is N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide
PubChem CID50992722
Molecular FormulaC30H42FN5O2
Molecular Weight523.70 g/mol
Exact Mass523.33
IUPAC NameN-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CCN(C(=O)C(C)(C)C)C3)C2)c1cccc(F)c1
InChIInChI=1S/C30H42FN5O2/c1-19-32-27-18-34(29(38)30(3,4)5)13-12-28(27)36(19)25-16-23-9-10-24(17-25)35(23)14-11-26(33-20(2)37)21-7-6-8-22(31)15-21/h6-8,15,23-26H,9-14,16-18H2,1-5H3,(H,33,37)/t23-,24+,25?,26-/m0/s1
InChIKeyOALXFTNKIGJWPY-HLMSNRGBSA-N
XLogP4.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide?
The IUPAC name of N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide (CID 50992722) is N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide.
What is the SMILES notation for N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide?
The canonical SMILES for N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide is CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CCN(C(=O)C(C)(C)C)C3)C2)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide?
The InChIKey is OALXFTNKIGJWPY-HLMSNRGBSA-N. The full InChI is InChI=1S/C30H42FN5O2/c1-19-32-27-18-34(29(38)30(3,4)5)13-12-28(27)36(19)25-16-23-9-10-24(17-25)35(23)14-11-26(33-20(2)37)21-7-6-8-22(31)15-21/h6-8,15,23-26H,9-14,16-18H2,1-5H3,(H,33,37)/t23-,24+,25?,26-/m0/s1.
What are the key properties of N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide?
N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide has a molecular weight of 523.70 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-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]-1-(3-fluorophenyl)propyl]acetamide is sourced from PubChem (CID 50992722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).