2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid

C23H21N3O2S — CID 134241826

IUPAC2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/C23H21N3O2S/c1-23(2,21(27)28)29-22-25-18-8-5-13-24-20(18)26(22)19-12-11-15(14-9-10-14)16-6-3-4-7-17(16)19/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
InChIKeyPFAWWCBIBMEWLZ-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.41
Rot. Bonds5

About 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid

2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 134241826) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID134241826
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
InChIInChI=1S/C23H21N3O2S/c1-23(2,21(27)28)29-22-25-18-8-5-13-24-20(18)26(22)19-12-11-15(14-9-10-14)16-6-3-4-7-17(16)19/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
InChIKeyPFAWWCBIBMEWLZ-UHFFFAOYSA-N
XLogP5.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid (CID 134241826) is 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1nc2cccnc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.
What is the InChIKey of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is PFAWWCBIBMEWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-23(2,21(27)28)29-22-25-18-8-5-13-24-20(18)26(22)19-12-11-15(14-9-10-14)16-6-3-4-7-17(16)19/h3-8,11-14H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid?
2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 403.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 134241826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).