(2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol

C26H28ClFN6O4 — CID 90060667

IUPAC(2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESCC(C)(F)Cn1cc2c(n1)CN(c1ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3Cl)cc1)C2
InChIInChI=1S/C26H28ClFN6O4/c1-26(2,28)13-34-9-15-8-33(10-19(15)32-34)16-5-3-14(4-6-16)22-17(27)7-18-24(30-22)31-25(29-18)38-21-12-37-20(11-35)23(21)36/h3-7,9,20-21,23,35-36H,8,10-13H2,1-2H3,(H,29,30,31)/t20-,21-,23-/m1/s1
InChIKeyACHITDSRLJWTLV-MQSCRBSSSA-N
MW543.00 g/mol
LogP3.24
Rot. Bonds7

About (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 90060667) has the molecular formula C26H28ClFN6O4 and a molecular weight of 543.00 g/mol. Its IUPAC name is (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID90060667
Molecular FormulaC26H28ClFN6O4
Molecular Weight543.00 g/mol
Exact Mass542.18
IUPAC Name(2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESCC(C)(F)Cn1cc2c(n1)CN(c1ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3Cl)cc1)C2
InChIInChI=1S/C26H28ClFN6O4/c1-26(2,28)13-34-9-15-8-33(10-19(15)32-34)16-5-3-14(4-6-16)22-17(27)7-18-24(30-22)31-25(29-18)38-21-12-37-20(11-35)23(21)36/h3-7,9,20-21,23,35-36H,8,10-13H2,1-2H3,(H,29,30,31)/t20-,21-,23-/m1/s1
InChIKeyACHITDSRLJWTLV-MQSCRBSSSA-N
XLogP3.24
TPSA121.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.00
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol (CID 90060667) is (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is CC(C)(F)Cn1cc2c(n1)CN(c1ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)[C@H]5O)[nH]c4cc3Cl)cc1)C2.
What is the InChIKey of (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ACHITDSRLJWTLV-MQSCRBSSSA-N. The full InChI is InChI=1S/C26H28ClFN6O4/c1-26(2,28)13-34-9-15-8-33(10-19(15)32-34)16-5-3-14(4-6-16)22-17(27)7-18-24(30-22)31-25(29-18)38-21-12-37-20(11-35)23(21)36/h3-7,9,20-21,23,35-36H,8,10-13H2,1-2H3,(H,29,30,31)/t20-,21-,23-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 543.00 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[[6-chloro-5-[4-[2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 90060667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).