3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C16H18FN5O2 — CID 172817165

IUPAC3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1ccnc3nc(C4(F)CC4)[nH]c13)C2
InChIInChI=1S/C16H18FN5O2/c17-16(4-5-16)14-19-12-11(3-6-18-13(12)20-14)21-7-9-1-2-10(8-21)22(9)15(23)24/h3,6,9-10H,1-2,4-5,7-8H2,(H,23,24)(H,18,19,20)
InChIKeySYQSLLXEEGRSSO-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.25
Rot. Bonds2

About 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 172817165) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID172817165
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(c1ccnc3nc(C4(F)CC4)[nH]c13)C2
InChIInChI=1S/C16H18FN5O2/c17-16(4-5-16)14-19-12-11(3-6-18-13(12)20-14)21-7-9-1-2-10(8-21)22(9)15(23)24/h3,6,9-10H,1-2,4-5,7-8H2,(H,23,24)(H,18,19,20)
InChIKeySYQSLLXEEGRSSO-UHFFFAOYSA-N
XLogP2.25
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 172817165) is 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(c1ccnc3nc(C4(F)CC4)[nH]c13)C2.
What is the InChIKey of 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is SYQSLLXEEGRSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c17-16(4-5-16)14-19-12-11(3-6-18-13(12)20-14)21-7-9-1-2-10(8-21)22(9)15(23)24/h3,6,9-10H,1-2,4-5,7-8H2,(H,23,24)(H,18,19,20).
What are the key properties of 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 331.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-fluorocyclopropyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 172817165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).