(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C23H24ClF3N4O7 — CID 162325759

IUPAC(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(N5CC[C@@H](O)C5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C21H23ClN4O5.C2HF3O2/c22-14-7-15-20(25-21(23-15)31-17-10-30-16(9-27)19(17)29)24-18(14)11-1-3-12(4-2-11)26-6-5-13(28)8-26;3-2(4,5)1(6)7/h1-4,7,13,16-17,19,27-29H,5-6,8-10H2,(H,23,24,25);(H,6,7)/t13-,16-,17-,19-;/m1./s1
InChIKeyCJVPJHOZAZORJT-YOHICKDASA-N
MW560.91 g/mol
LogP1.98
Rot. Bonds5

About (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 162325759) has the molecular formula C23H24ClF3N4O7 and a molecular weight of 560.91 g/mol. Its IUPAC name is (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID162325759
Molecular FormulaC23H24ClF3N4O7
Molecular Weight560.91 g/mol
Exact Mass560.13
IUPAC Name(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(N5CC[C@@H](O)C5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C21H23ClN4O5.C2HF3O2/c22-14-7-15-20(25-21(23-15)31-17-10-30-16(9-27)19(17)29)24-18(14)11-1-3-12(4-2-11)26-6-5-13(28)8-26;3-2(4,5)1(6)7/h1-4,7,13,16-17,19,27-29H,5-6,8-10H2,(H,23,24,25);(H,6,7)/t13-,16-,17-,19-;/m1./s1
InChIKeyCJVPJHOZAZORJT-YOHICKDASA-N
XLogP1.98
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.91
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-1-[4-[2-[[(3R,3aR,6R)-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]pyrrolidin-3-ol
CID 138508979
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 118276452
1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 123510960
(2R)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788
1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol
CID 144579748
1-[4-[2-[[(3R,3aR,6R)-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]azepan-4-ol
CID 138509040
(2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077443
4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 123487025
(3R,3aR,6R,6aR)-6-[[5-[4-(4-aminopiperidin-1-yl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679039
5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123140376
(2R,3S,5R)-5-[[6-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077439
(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 162325759) is (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@H]1OC[C@@H](Oc2nc3nc(-c4ccc(N5CC[C@@H](O)C5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.
What is the InChIKey of (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is CJVPJHOZAZORJT-YOHICKDASA-N. The full InChI is InChI=1S/C21H23ClN4O5.C2HF3O2/c22-14-7-15-20(25-21(23-15)31-17-10-30-16(9-27)19(17)29)24-18(14)11-1-3-12(4-2-11)26-6-5-13(28)8-26;3-2(4,5)1(6)7/h1-4,7,13,16-17,19,27-29H,5-6,8-10H2,(H,23,24,25);(H,6,7)/t13-,16-,17-,19-;/m1./s1.
What are the key properties of (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 560.91 g/mol, XLogP of 1.98, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162325759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).