(2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol

C30H33ClN4O5S — CID 121458828

About (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol

(2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol (PubChem CID 121458828) has the molecular formula C30H33ClN4O5S and a molecular weight of 597.14 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol
• PubChem CID: 121458828
• Molecular Formula: C30H33ClN4O5S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol
• SMILES: CC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(S(=O)(=O)C6CCNCC6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
• InChI: InChI=1S/C30H33ClN4O5S/c1-2-27-26(36)15-21(17-39-27)40-30-33-25-16-24(31)28(34-29(25)35-30)20-5-3-18(4-6-20)19-7-9-22(10-8-19)41(37,38)23-11-13-32-14-12-23/h3-10,16,21,23,26-27,32,36H,2,11-15,17H2,1H3,(H,33,34,35)/t21-,26+,27-/m1/s1
• InChIKey: AVHFNRKZIKVUOX-COFKYPDJSA-N
• XLogP: 4.78
• TPSA: 126.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol?

The IUPAC name of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol (CID 121458828) is (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol.

What is the SMILES notation for (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol?

The canonical SMILES for (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol is CC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(S(=O)(=O)C6CCNCC6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O.

What is the InChIKey of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol?

The InChIKey is AVHFNRKZIKVUOX-COFKYPDJSA-N. The full InChI is InChI=1S/C30H33ClN4O5S/c1-2-27-26(36)15-21(17-39-27)40-30-33-25-16-24(31)28(34-29(25)35-30)20-5-3-18(4-6-20)19-7-9-22(10-8-19)41(37,38)23-11-13-32-14-12-23/h3-10,16,21,23,26-27,32,36H,2,11-15,17H2,1H3,(H,33,34,35)/t21-,26+,27-/m1/s1.

What are the key properties of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol?

(2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol has a molecular weight of 597.14 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol is sourced from PubChem (CID 121458828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).