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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone

C20H25ClN4O7 — CID 144737525

IUPAC1-[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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(COc2nc3nc(O[C@@H]4CO[C@H]5C4OC[C@H]5O)[nH]c3cc2Cl)CC1
InChIInChI=1S/C20H25ClN4O7/c21-11-5-12-18(23-19(11)31-7-10-1-3-25(4-2-10)15(28)6-26)24-20(22-12)32-14-9-30-16-13(27)8-29-17(14)16/h5,10,13-14,16-17,26-27H,1-4,6-9H2,(H,22,23,24)/t13-,14-,16-,17?/m1/s1
InChIKeyJGBCJYVJBHBOAG-QPSDVIFUSA-N
MW468.89 g/mol
LogP0.13
Rot. Bonds6

About 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone

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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 144737525) has the molecular formula C20H25ClN4O7 and a molecular weight of 468.89 g/mol. Its IUPAC name is 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID144737525
Molecular FormulaC20H25ClN4O7
Molecular Weight468.89 g/mol
Exact Mass468.14
IUPAC Name1-[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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(COc2nc3nc(O[C@@H]4CO[C@H]5C4OC[C@H]5O)[nH]c3cc2Cl)CC1
InChIInChI=1S/C20H25ClN4O7/c21-11-5-12-18(23-19(11)31-7-10-1-3-25(4-2-10)15(28)6-26)24-20(22-12)32-14-9-30-16-13(27)8-29-17(14)16/h5,10,13-14,16-17,26-27H,1-4,6-9H2,(H,22,23,24)/t13-,14-,16-,17?/m1/s1
InChIKeyJGBCJYVJBHBOAG-QPSDVIFUSA-N
XLogP0.13
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

(3R,3aR,6R)-6-[[6-chloro-5-[(1-phenylpiperidin-4-yl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737380
1-[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]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 74539115
[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
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(3,5-difluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737793
(3R,6R)-6-[[6-chloro-5-(1,3-thiazol-5-ylmethoxy)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737384
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
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
(3R,3aR,6R)-6-[[6-chloro-5-[(1-methylpyrazol-4-yl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737463
5-[[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]thiophene-2-carbaldehyde;N-methylmethanamine
CID 144737566
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
(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
[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

Frequently Asked Questions

What is the IUPAC name of 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone (CID 144737525) is 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(COc2nc3nc(O[C@@H]4CO[C@H]5C4OC[C@H]5O)[nH]c3cc2Cl)CC1.
What is the InChIKey of 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is JGBCJYVJBHBOAG-QPSDVIFUSA-N. The full InChI is InChI=1S/C20H25ClN4O7/c21-11-5-12-18(23-19(11)31-7-10-1-3-25(4-2-10)15(28)6-26)24-20(22-12)32-14-9-30-16-13(27)8-29-17(14)16/h5,10,13-14,16-17,26-27H,1-4,6-9H2,(H,22,23,24)/t13-,14-,16-,17?/m1/s1.
What are the key properties of 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone?
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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 468.89 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]oxymethyl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 144737525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).