5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid

C29H25ClN4O6 — CID 118424639

IUPAC5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)=N1
InChIInChI=1S/C29H25ClN4O6/c30-18-11-21-27(34-29(32-21)40-23-13-39-25-22(35)12-38-26(23)25)33-24(18)17-7-3-15(4-8-17)14-1-5-16(6-2-14)19-9-10-20(31-19)28(36)37/h1-8,11,20,22-23,25-26,35H,9-10,12-13H2,(H,36,37)(H,32,33,34)/t20?,22-,23-,25-,26-/m1/s1
InChIKeyWGRCHEDWNAVHHV-BZBGITAMSA-N
MW560.99 g/mol
LogP3.89
Rot. Bonds6

About 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid

5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid (PubChem CID 118424639) has the molecular formula C29H25ClN4O6 and a molecular weight of 560.99 g/mol. Its IUPAC name is 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
PubChem CID118424639
Molecular FormulaC29H25ClN4O6
Molecular Weight560.99 g/mol
Exact Mass560.15
IUPAC Name5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)=N1
InChIInChI=1S/C29H25ClN4O6/c30-18-11-21-27(34-29(32-21)40-23-13-39-25-22(35)12-38-26(23)25)33-24(18)17-7-3-15(4-8-17)14-1-5-16(6-2-14)19-9-10-20(31-19)28(36)37/h1-8,11,20,22-23,25-26,35H,9-10,12-13H2,(H,36,37)(H,32,33,34)/t20?,22-,23-,25-,26-/m1/s1
InChIKeyWGRCHEDWNAVHHV-BZBGITAMSA-N
XLogP3.89
TPSA139.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.99
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid (CID 118424639) is 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid is O=C(O)C1CCC(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)=N1.
What is the InChIKey of 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
The InChIKey is WGRCHEDWNAVHHV-BZBGITAMSA-N. The full InChI is InChI=1S/C29H25ClN4O6/c30-18-11-21-27(34-29(32-21)40-23-13-39-25-22(35)12-38-26(23)25)33-24(18)17-7-3-15(4-8-17)14-1-5-16(6-2-14)19-9-10-20(31-19)28(36)37/h1-8,11,20,22-23,25-26,35H,9-10,12-13H2,(H,36,37)(H,32,33,34)/t20?,22-,23-,25-,26-/m1/s1.
What are the key properties of 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid?
5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid has a molecular weight of 560.99 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]-3,4-dihydro-2H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 118424639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).