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

C29H36FN7O — CID 50992719

IUPACN-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CCN(c1cnccn1)C3)C2)c1cccc(F)c1
InChIInChI=1S/C29H36FN7O/c1-19-33-27-18-35(29-17-31-10-11-32-29)12-9-28(27)37(19)25-15-23-6-7-24(16-25)36(23)13-8-26(34-20(2)38)21-4-3-5-22(30)14-21/h3-5,10-11,14,17,23-26H,6-9,12-13,15-16,18H2,1-2H3,(H,34,38)/t23-,24+,25?,26-/m0/s1
InChIKeyWOXHINDXMMSUOT-HLMSNRGBSA-N
MW517.65 g/mol
LogP4.12
Rot. Bonds7

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

N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide (PubChem CID 50992719) has the molecular formula C29H36FN7O and a molecular weight of 517.65 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
PubChem CID50992719
Molecular FormulaC29H36FN7O
Molecular Weight517.65 g/mol
Exact Mass517.30
IUPAC NameN-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
SMILESCC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CCN(c1cnccn1)C3)C2)c1cccc(F)c1
InChIInChI=1S/C29H36FN7O/c1-19-33-27-18-35(29-17-31-10-11-32-29)12-9-28(27)37(19)25-15-23-6-7-24(16-25)36(23)13-8-26(34-20(2)38)21-4-3-5-22(30)14-21/h3-5,10-11,14,17,23-26H,6-9,12-13,15-16,18H2,1-2H3,(H,34,38)/t23-,24+,25?,26-/m0/s1
InChIKeyWOXHINDXMMSUOT-HLMSNRGBSA-N
XLogP4.12
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
The IUPAC name of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide (CID 50992719) is N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
The canonical SMILES for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide is CC(=O)N[C@@H](CCN1[C@@H]2CC[C@H]1CC(n1c(C)nc3c1CCN(c1cnccn1)C3)C2)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
The InChIKey is WOXHINDXMMSUOT-HLMSNRGBSA-N. The full InChI is InChI=1S/C29H36FN7O/c1-19-33-27-18-35(29-17-31-10-11-32-29)12-9-28(27)37(19)25-15-23-6-7-24(16-25)36(23)13-8-26(34-20(2)38)21-4-3-5-22(30)14-21/h3-5,10-11,14,17,23-26H,6-9,12-13,15-16,18H2,1-2H3,(H,34,38)/t23-,24+,25?,26-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide?
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide has a molecular weight of 517.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide is sourced from PubChem (CID 50992719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).