2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine

C22H27FN4O2S — CID 83272668

IUPAC2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine
SMILESCC(C)Cn1c(CC2CCN(S(=O)(=O)Cc3cccc(F)c3)C2)nc2cccnc21
InChIInChI=1S/C22H27FN4O2S/c1-16(2)13-27-21(25-20-7-4-9-24-22(20)27)12-17-8-10-26(14-17)30(28,29)15-18-5-3-6-19(23)11-18/h3-7,9,11,16-17H,8,10,12-15H2,1-2H3
InChIKeyITOJZKTUWLKBGX-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.62
Rot. Bonds7

About 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine

2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine (PubChem CID 83272668) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine
PubChem CID83272668
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine
SMILESCC(C)Cn1c(CC2CCN(S(=O)(=O)Cc3cccc(F)c3)C2)nc2cccnc21
InChIInChI=1S/C22H27FN4O2S/c1-16(2)13-27-21(25-20-7-4-9-24-22(20)27)12-17-8-10-26(14-17)30(28,29)15-18-5-3-6-19(23)11-18/h3-7,9,11,16-17H,8,10,12-15H2,1-2H3
InChIKeyITOJZKTUWLKBGX-UHFFFAOYSA-N
XLogP3.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine (CID 83272668) is 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine is CC(C)Cn1c(CC2CCN(S(=O)(=O)Cc3cccc(F)c3)C2)nc2cccnc21.
What is the InChIKey of 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine?
The InChIKey is ITOJZKTUWLKBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-16(2)13-27-21(25-20-7-4-9-24-22(20)27)12-17-8-10-26(14-17)30(28,29)15-18-5-3-6-19(23)11-18/h3-7,9,11,16-17H,8,10,12-15H2,1-2H3.
What are the key properties of 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine?
2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine has a molecular weight of 430.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methyl]-3-(2-methylpropyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 83272668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).