1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid

C24H21N3O2S — CID 162669596

IUPAC1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2nc3cnccc3n2-c2ccc(C3CC3)c3ccccc23)CCC1
InChIInChI=1S/C24H21N3O2S/c28-22(29)24(11-3-12-24)30-23-26-19-14-25-13-10-21(19)27(23)20-9-8-16(15-6-7-15)17-4-1-2-5-18(17)20/h1-2,4-5,8-10,13-15H,3,6-7,11-12H2,(H,28,29)
InChIKeyHRJFTVKSUGWDJS-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.55
Rot. Bonds5

About 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid

1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 162669596) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID162669596
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2nc3cnccc3n2-c2ccc(C3CC3)c3ccccc23)CCC1
InChIInChI=1S/C24H21N3O2S/c28-22(29)24(11-3-12-24)30-23-26-19-14-25-13-10-21(19)27(23)20-9-8-16(15-6-7-15)17-4-1-2-5-18(17)20/h1-2,4-5,8-10,13-15H,3,6-7,11-12H2,(H,28,29)
InChIKeyHRJFTVKSUGWDJS-UHFFFAOYSA-N
XLogP5.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid (CID 162669596) is 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2nc3cnccc3n2-c2ccc(C3CC3)c3ccccc23)CCC1.
What is the InChIKey of 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is HRJFTVKSUGWDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c28-22(29)24(11-3-12-24)30-23-26-19-14-25-13-10-21(19)27(23)20-9-8-16(15-6-7-15)17-4-1-2-5-18(17)20/h1-2,4-5,8-10,13-15H,3,6-7,11-12H2,(H,28,29).
What are the key properties of 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid?
1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 415.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 162669596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).