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

C21H25FN4O2S — CID 71835875

IUPAC2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine
SMILESCC(C)Cn1c(C2CCN(S(=O)(=O)Cc3cccc(F)c3)C2)nc2ccncc21
InChIInChI=1S/C21H25FN4O2S/c1-15(2)12-26-20-11-23-8-6-19(20)24-21(26)17-7-9-25(13-17)29(27,28)14-16-4-3-5-18(22)10-16/h3-6,8,10-11,15,17H,7,9,12-14H2,1-2H3
InChIKeyMTLCFZMMDUFGQN-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.55
Rot. Bonds6

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

2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine (PubChem CID 71835875) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine
PubChem CID71835875
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine
SMILESCC(C)Cn1c(C2CCN(S(=O)(=O)Cc3cccc(F)c3)C2)nc2ccncc21
InChIInChI=1S/C21H25FN4O2S/c1-15(2)12-26-20-11-23-8-6-19(20)24-21(26)17-7-9-25(13-17)29(27,28)14-16-4-3-5-18(22)10-16/h3-6,8,10-11,15,17H,7,9,12-14H2,1-2H3
InChIKeyMTLCFZMMDUFGQN-UHFFFAOYSA-N
XLogP3.55
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.55
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]-3-(2-methylpropyl)imidazo[4,5-c]pyridine?
The IUPAC name of 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine (CID 71835875) is 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine is CC(C)Cn1c(C2CCN(S(=O)(=O)Cc3cccc(F)c3)C2)nc2ccncc21.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine?
The InChIKey is MTLCFZMMDUFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-15(2)12-26-20-11-23-8-6-19(20)24-21(26)17-7-9-25(13-17)29(27,28)14-16-4-3-5-18(22)10-16/h3-6,8,10-11,15,17H,7,9,12-14H2,1-2H3.
What are the key properties of 2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine?
2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-3-(2-methylpropyl)imidazo[4,5-c]pyridine has a molecular weight of 416.52 g/mol, XLogP of 3.55, 6 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]-3-(2-methylpropyl)imidazo[4,5-c]pyridine is sourced from PubChem (CID 71835875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).