2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid

C21H19ClF2N4O6 — CID 145072500

IUPAC2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid
SMILESO=C(O)CO[C@@H]1COC2C1OC[C@H]2Oc1nc2nc(NCc3c(F)cccc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C21H19ClF2N4O6/c22-10-4-13-20(27-19(10)25-5-9-11(23)2-1-3-12(9)24)28-21(26-13)34-15-7-33-17-14(6-32-18(15)17)31-8-16(29)30/h1-4,14-15,17-18H,5-8H2,(H,29,30)(H2,25,26,27,28)/t14-,15-,17?,18?/m1/s1
InChIKeyVZCYRXXDYAPWJX-RCDYEMGKSA-N
MW496.85 g/mol
LogP2.52
Rot. Bonds8

About 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid

2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid (PubChem CID 145072500) has the molecular formula C21H19ClF2N4O6 and a molecular weight of 496.85 g/mol. Its IUPAC name is 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid
PubChem CID145072500
Molecular FormulaC21H19ClF2N4O6
Molecular Weight496.85 g/mol
Exact Mass496.10
IUPAC Name2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid
SMILESO=C(O)CO[C@@H]1COC2C1OC[C@H]2Oc1nc2nc(NCc3c(F)cccc3F)c(Cl)cc2[nH]1
InChIInChI=1S/C21H19ClF2N4O6/c22-10-4-13-20(27-19(10)25-5-9-11(23)2-1-3-12(9)24)28-21(26-13)34-15-7-33-17-14(6-32-18(15)17)31-8-16(29)30/h1-4,14-15,17-18H,5-8H2,(H,29,30)(H2,25,26,27,28)/t14-,15-,17?,18?/m1/s1
InChIKeyVZCYRXXDYAPWJX-RCDYEMGKSA-N
XLogP2.52
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.85
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(3R,6R,6aR)-6-propan-2-yloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-N-[(2,6-difluorophenyl)methyl]-1H-imidazo[4,5-b]pyridin-5-amine
CID 145072530
2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridine-6-carbonitrile
CID 130391570
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(2,6-difluoro-4-methoxyphenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391252
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[(2,6-difluoro-3-methoxyphenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391290
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[2,6-difluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391301
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(pyridin-2-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391598
N-[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]-3-fluorobenzamide
CID 145072597
N-[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]benzamide
CID 130391381
1-[2-[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]amino]methyl]-3,5-difluorophenoxy]ethyl]pyrrolidin-2-one
CID 130391690
(3R,3aR,6R)-6-[[6-chloro-5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145072573
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391425
(3R,6aS)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 145072508

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid (CID 145072500) is 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid is O=C(O)CO[C@@H]1COC2C1OC[C@H]2Oc1nc2nc(NCc3c(F)cccc3F)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid?
The InChIKey is VZCYRXXDYAPWJX-RCDYEMGKSA-N. The full InChI is InChI=1S/C21H19ClF2N4O6/c22-10-4-13-20(27-19(10)25-5-9-11(23)2-1-3-12(9)24)28-21(26-13)34-15-7-33-17-14(6-32-18(15)17)31-8-16(29)30/h1-4,14-15,17-18H,5-8H2,(H,29,30)(H2,25,26,27,28)/t14-,15-,17?,18?/m1/s1.
What are the key properties of 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid?
2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid has a molecular weight of 496.85 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R)-6-[[6-chloro-5-[(2,6-difluorophenyl)methylamino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]acetic acid is sourced from PubChem (CID 145072500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).