2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one

C26H21ClN6O5 — CID 118424640

IUPAC2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1
InChIInChI=1S/C26H21ClN6O5/c27-17-9-18-24(31-26(29-18)38-20-11-37-22-19(34)10-36-23(20)22)30-21(17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)33-12-28-25(35)32-33/h1-9,12,19-20,22-23,34H,10-11H2,(H,32,35)(H,29,30,31)/t19-,20-,22-,23-/m1/s1
InChIKeyRRIXGXMNKRGWHA-OHUMZHCVSA-N
MW532.94 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one

2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 118424640) has the molecular formula C26H21ClN6O5 and a molecular weight of 532.94 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID118424640
Molecular FormulaC26H21ClN6O5
Molecular Weight532.94 g/mol
Exact Mass532.13
IUPAC Name2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1ncn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1
InChIInChI=1S/C26H21ClN6O5/c27-17-9-18-24(31-26(29-18)38-20-11-37-22-19(34)10-36-23(20)22)30-21(17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)33-12-28-25(35)32-33/h1-9,12,19-20,22-23,34H,10-11H2,(H,32,35)(H,29,30,31)/t19-,20-,22-,23-/m1/s1
InChIKeyRRIXGXMNKRGWHA-OHUMZHCVSA-N
XLogP2.73
TPSA140.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.94
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one (CID 118424640) is 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one is O=c1ncn(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1.
What is the InChIKey of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RRIXGXMNKRGWHA-OHUMZHCVSA-N. The full InChI is InChI=1S/C26H21ClN6O5/c27-17-9-18-24(31-26(29-18)38-20-11-37-22-19(34)10-36-23(20)22)30-21(17)15-3-1-13(2-4-15)14-5-7-16(8-6-14)33-12-28-25(35)32-33/h1-9,12,19-20,22-23,34H,10-11H2,(H,32,35)(H,29,30,31)/t19-,20-,22-,23-/m1/s1.
What are the key properties of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one?
2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 532.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 118424640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).