4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide

C22H21ClF2N4O6 — CID 144737689

IUPAC4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide
SMILESCCNC(=O)c1cc(F)c(COc2nc3nc(O[C@@H]4COC5C4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H21ClF2N4O6/c1-2-26-20(31)9-3-12(24)10(13(25)4-9)6-34-21-11(23)5-14-19(28-21)29-22(27-14)35-16-8-33-17-15(30)7-32-18(16)17/h3-5,15-18,30H,2,6-8H2,1H3,(H,26,31)(H,27,28,29)/t15-,16-,17?,18?/m1/s1
InChIKeyYEHSFXJPOLLVBT-MRLCAUJQSA-N
MW510.88 g/mol
LogP2.12
Rot. Bonds7

About 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide

4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide (PubChem CID 144737689) has the molecular formula C22H21ClF2N4O6 and a molecular weight of 510.88 g/mol. Its IUPAC name is 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide.

Molecular Properties

Compound Name4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide
PubChem CID144737689
Molecular FormulaC22H21ClF2N4O6
Molecular Weight510.88 g/mol
Exact Mass510.11
IUPAC Name4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide
SMILESCCNC(=O)c1cc(F)c(COc2nc3nc(O[C@@H]4COC5C4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H21ClF2N4O6/c1-2-26-20(31)9-3-12(24)10(13(25)4-9)6-34-21-11(23)5-14-19(28-21)29-22(27-14)35-16-8-33-17-15(30)7-32-18(16)17/h3-5,15-18,30H,2,6-8H2,1H3,(H,26,31)(H,27,28,29)/t15-,16-,17?,18?/m1/s1
InChIKeyYEHSFXJPOLLVBT-MRLCAUJQSA-N
XLogP2.12
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.88
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide with MolForge

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Related Compounds

4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluoro-N-(2-methoxypropyl)benzamide
CID 144737486
4-[[2-[[(3R,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]oxymethyl]-N-cyclopropyl-3,5-difluoro-N-methylbenzamide;ethane;propane
CID 144737666
4-[[2-[[(3S,6R,6aS)-3-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluoro-N-(2-hydroxyethyl)benzamide
CID 144737386
2-[4-[[2-[[(3R,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]oxymethyl]-3,5-difluorophenoxy]acetamide
CID 144737562
[4-[[2-[[(3R,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]oxymethyl]-3,5-difluorophenyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 144737580
acetylene;(3R,6R)-6-[[6-chloro-5-[(4-chloro-2,6-difluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethene
CID 144737669
[4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 144737541
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]oxymethyl]-N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-3,5-difluorobenzamide
CID 122420436
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]oxymethyl]-3,5-difluoro-N-(4-hydroxy-1-oxothian-1-ylidene)benzamide
CID 122420443
(3R,6R)-6-[[6-chloro-5-[[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methoxy]phenyl]methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737379
(3R,6R)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,3-thiazol-2-yl)phenyl]methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737618
(3R,6R,6aR)-6-[[6-chloro-5-[(2-fluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737641

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide?
The IUPAC name of 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide (CID 144737689) is 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide.
What is the SMILES notation for 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide?
The canonical SMILES for 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide is CCNC(=O)c1cc(F)c(COc2nc3nc(O[C@@H]4COC5C4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide?
The InChIKey is YEHSFXJPOLLVBT-MRLCAUJQSA-N. The full InChI is InChI=1S/C22H21ClF2N4O6/c1-2-26-20(31)9-3-12(24)10(13(25)4-9)6-34-21-11(23)5-14-19(28-21)29-22(27-14)35-16-8-33-17-15(30)7-32-18(16)17/h3-5,15-18,30H,2,6-8H2,1H3,(H,26,31)(H,27,28,29)/t15-,16-,17?,18?/m1/s1.
What are the key properties of 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide?
4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide has a molecular weight of 510.88 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-N-ethyl-3,5-difluorobenzamide is sourced from PubChem (CID 144737689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).