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(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

C20H19ClF2N4O5 — CID 130391290

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCOc1ccc(F)c(CNc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c1F
InChIInChI=1S/C20H19ClF2N4O5/c1-29-13-3-2-10(22)8(15(13)23)5-24-18-9(21)4-11-19(26-18)27-20(25-11)32-14-7-31-16-12(28)6-30-17(14)16/h2-4,12,14,16-17,28H,5-7H2,1H3,(H2,24,25,26,27)/t12-,14-,16-,17-/m1/s1
InChIKeyGEHPDASJUCJAAJ-ODVANORSSA-N
MW468.84 g/mol
LogP2.42
Rot. Bonds6

About (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

(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 (PubChem CID 130391290) has the molecular formula C20H19ClF2N4O5 and a molecular weight of 468.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130391290
Molecular FormulaC20H19ClF2N4O5
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name(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
SMILESCOc1ccc(F)c(CNc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c1F
InChIInChI=1S/C20H19ClF2N4O5/c1-29-13-3-2-10(22)8(15(13)23)5-24-18-9(21)4-11-19(26-18)27-20(25-11)32-14-7-31-16-12(28)6-30-17(14)16/h2-4,12,14,16-17,28H,5-7H2,1H3,(H2,24,25,26,27)/t12-,14-,16-,17-/m1/s1
InChIKeyGEHPDASJUCJAAJ-ODVANORSSA-N
XLogP2.42
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(F)c(CNc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c1F.
What is the InChIKey of (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?
The InChIKey is GEHPDASJUCJAAJ-ODVANORSSA-N. The full InChI is InChI=1S/C20H19ClF2N4O5/c1-29-13-3-2-10(22)8(15(13)23)5-24-18-9(21)4-11-19(26-18)27-20(25-11)32-14-7-31-16-12(28)6-30-17(14)16/h2-4,12,14,16-17,28H,5-7H2,1H3,(H2,24,25,26,27)/t12-,14-,16-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.84 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130391290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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