2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine

C26H24ClF3N6O3 — CID 118424597

IUPAC2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESC[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-n4cc5c(n4)CN(CC(F)(F)F)C5)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H24ClF3N6O3/c1-13-10-37-23-20(11-38-22(13)23)39-25-31-18-6-17(27)21(32-24(18)33-25)14-2-4-16(5-3-14)36-8-15-7-35(9-19(15)34-36)12-26(28,29)30/h2-6,8,13,20,22-23H,7,9-12H2,1H3,(H,31,32,33)/t13-,20-,22-,23-/m1/s1
InChIKeyGLWVIGQKYQZQHP-FHEFXQBESA-N
MW560.96 g/mol
LogP4.52
Rot. Bonds5

About 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine

2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 118424597) has the molecular formula C26H24ClF3N6O3 and a molecular weight of 560.96 g/mol. Its IUPAC name is 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID118424597
Molecular FormulaC26H24ClF3N6O3
Molecular Weight560.96 g/mol
Exact Mass560.16
IUPAC Name2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine
SMILESC[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-n4cc5c(n4)CN(CC(F)(F)F)C5)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H24ClF3N6O3/c1-13-10-37-23-20(11-38-22(13)23)39-25-31-18-6-17(27)21(32-24(18)33-25)14-2-4-16(5-3-14)36-8-15-7-35(9-19(15)34-36)12-26(28,29)30/h2-6,8,13,20,22-23H,7,9-12H2,1H3,(H,31,32,33)/t13-,20-,22-,23-/m1/s1
InChIKeyGLWVIGQKYQZQHP-FHEFXQBESA-N
XLogP4.52
TPSA90.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.96
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine (CID 118424597) is 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine is C[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-n4cc5c(n4)CN(CC(F)(F)F)C5)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is GLWVIGQKYQZQHP-FHEFXQBESA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c1-13-10-37-23-20(11-38-22(13)23)39-25-31-18-6-17(27)21(32-24(18)33-25)14-2-4-16(5-3-14)36-8-15-7-35(9-19(15)34-36)12-26(28,29)30/h2-6,8,13,20,22-23H,7,9-12H2,1H3,(H,31,32,33)/t13-,20-,22-,23-/m1/s1.
What are the key properties of 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine?
2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 560.96 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6R,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 118424597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).