N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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

C27H36FN5O2 — CID 50992720

IUPACN-[(1S)-3-[(1R,5S)-3-(5-acetyl-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(C)=O)C3)C2)c1cccc(F)c1
InChIInChI=1S/C27H36FN5O2/c1-17-29-26-16-31(19(3)35)11-10-27(26)33(17)24-14-22-7-8-23(15-24)32(22)12-9-25(30-18(2)34)20-5-4-6-21(28)13-20/h4-6,13,22-25H,7-12,14-16H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1
InChIKeyDVTXANDPYZUJRD-NPZNXQLHSA-N
MW481.62 g/mol
LogP3.67
Rot. Bonds6

About N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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-acetyl-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 50992720) has the molecular formula C27H36FN5O2 and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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-acetyl-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 CID50992720
Molecular FormulaC27H36FN5O2
Molecular Weight481.62 g/mol
Exact Mass481.29
IUPAC NameN-[(1S)-3-[(1R,5S)-3-(5-acetyl-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(C)=O)C3)C2)c1cccc(F)c1
InChIInChI=1S/C27H36FN5O2/c1-17-29-26-16-31(19(3)35)11-10-27(26)33(17)24-14-22-7-8-23(15-24)32(22)12-9-25(30-18(2)34)20-5-4-6-21(28)13-20/h4-6,13,22-25H,7-12,14-16H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1
InChIKeyDVTXANDPYZUJRD-NPZNXQLHSA-N
XLogP3.67
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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-acetyl-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-acetyl-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 50992720) is N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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-acetyl-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-acetyl-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(C)=O)C3)C2)c1cccc(F)c1.
What is the InChIKey of N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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 DVTXANDPYZUJRD-NPZNXQLHSA-N. The full InChI is InChI=1S/C27H36FN5O2/c1-17-29-26-16-31(19(3)35)11-10-27(26)33(17)24-14-22-7-8-23(15-24)32(22)12-9-25(30-18(2)34)20-5-4-6-21(28)13-20/h4-6,13,22-25H,7-12,14-16H2,1-3H3,(H,30,34)/t22-,23+,24?,25-/m0/s1.
What are the key properties of N-[(1S)-3-[(1R,5S)-3-(5-acetyl-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-acetyl-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 481.62 g/mol, XLogP of 3.67, 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-acetyl-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 50992720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).