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

C68H61N9O6S3 — CID 160973075

IUPAC4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILESCC(C)(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.O=C(O)CCCSc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/2C23H21N3O2S.C22H19N3O2S/c1-23(2,21(27)28)29-22-25-20-19(8-5-13-24-20)26(22)18-12-11-15(14-9-10-14)16-6-3-4-7-17(16)18;27-21(28)8-4-14-29-23-25-22-20(7-3-13-24-22)26(23)19-12-11-16(15-9-10-15)17-5-1-2-6-18(17)19;1-13(21(26)27)28-22-24-20-19(7-4-12-23-20)25(22)18-11-10-15(14-8-9-14)16-5-2-3-6-17(16)18/h3-8,11-14H,9-10H2,1-2H3,(H,27,28);1-3,5-7,11-13,15H,4,8-10,14H2,(H,27,28);2-7,10-14H,8-9H2,1H3,(H,26,27)
InChIKeySYMZBCGMSNQYEQ-UHFFFAOYSA-N
MW1196.49 g/mol
LogP15.83
Rot. Bonds17

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

4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid (PubChem CID 160973075) has the molecular formula C68H61N9O6S3 and a molecular weight of 1196.49 g/mol. Its IUPAC name is 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
PubChem CID160973075
Molecular FormulaC68H61N9O6S3
Molecular Weight1196.49 g/mol
Exact Mass1195.39
IUPAC Name4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
SMILESCC(C)(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.O=C(O)CCCSc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/2C23H21N3O2S.C22H19N3O2S/c1-23(2,21(27)28)29-22-25-20-19(8-5-13-24-20)26(22)18-12-11-15(14-9-10-14)16-6-3-4-7-17(16)18;27-21(28)8-4-14-29-23-25-22-20(7-3-13-24-22)26(23)19-12-11-16(15-9-10-15)17-5-1-2-6-18(17)19;1-13(21(26)27)28-22-24-20-19(7-4-12-23-20)25(22)18-11-10-15(14-8-9-14)16-5-2-3-6-17(16)18/h3-8,11-14H,9-10H2,1-2H3,(H,27,28);1-3,5-7,11-13,15H,4,8-10,14H2,(H,27,28);2-7,10-14H,8-9H2,1H3,(H,26,27)
InChIKeySYMZBCGMSNQYEQ-UHFFFAOYSA-N
XLogP15.83
TPSA204.03 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.49
LogP ≤ 515.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

2-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 134241820
2-[3-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
CID 134241826
Ethyl 4-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoate
CID 134241828
4-[3-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
CID 134241829
2-[3-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid
CID 134241832
Ethyl 2-[3-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoate
CID 134241835
2-[3-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 134241838
4-(3-Naphthalen-1-ylimidazo[4,5-b]pyridin-2-yl)sulfanylbutanoic acid
CID 134241881
2-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
CID 134241884
4-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid
CID 134241908
4-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylbutanoic acid
CID 134241923
2-[1-(4-Cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 134241924

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid (CID 160973075) is 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid is CC(C)(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.O=C(O)CCCSc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
The InChIKey is SYMZBCGMSNQYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O2S.C22H19N3O2S/c1-23(2,21(27)28)29-22-25-20-19(8-5-13-24-20)26(22)18-12-11-15(14-9-10-14)16-6-3-4-7-17(16)18;27-21(28)8-4-14-29-23-25-22-20(7-3-13-24-22)26(23)19-12-11-16(15-9-10-15)17-5-1-2-6-18(17)19;1-13(21(26)27)28-22-24-20-19(7-4-12-23-20)25(22)18-11-10-15(14-8-9-14)16-5-2-3-6-17(16)18/h3-8,11-14H,9-10H2,1-2H3,(H,27,28);1-3,5-7,11-13,15H,4,8-10,14H2,(H,27,28);2-7,10-14H,8-9H2,1H3,(H,26,27).
What are the key properties of 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid?
4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid has a molecular weight of 1196.49 g/mol, XLogP of 15.83, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylbutanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid;2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 160973075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).