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

C25H26ClF2N5O6 — CID 130391690

IUPAC1-[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
SMILESO=C1CCCN1CCOc1cc(F)c(CNc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C25H26ClF2N5O6/c26-14-8-17-24(32-25(30-17)39-19-11-38-21-18(34)10-37-22(19)21)31-23(14)29-9-13-15(27)6-12(7-16(13)28)36-5-4-33-3-1-2-20(33)35/h6-8,18-19,21-22,34H,1-5,9-11H2,(H2,29,30,31,32)/t18-,19-,21-,22-/m1/s1
InChIKeySZPYNRMKBDEHIG-UGESXGAOSA-N
MW565.96 g/mol
LogP2.41
Rot. Bonds9

About 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

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 (PubChem CID 130391690) has the molecular formula C25H26ClF2N5O6 and a molecular weight of 565.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID130391690
Molecular FormulaC25H26ClF2N5O6
Molecular Weight565.96 g/mol
Exact Mass565.15
IUPAC Name1-[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
SMILESO=C1CCCN1CCOc1cc(F)c(CNc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C25H26ClF2N5O6/c26-14-8-17-24(32-25(30-17)39-19-11-38-21-18(34)10-37-22(19)21)31-23(14)29-9-13-15(27)6-12(7-16(13)28)36-5-4-33-3-1-2-20(33)35/h6-8,18-19,21-22,34H,1-5,9-11H2,(H2,29,30,31,32)/t18-,19-,21-,22-/m1/s1
InChIKeySZPYNRMKBDEHIG-UGESXGAOSA-N
XLogP2.41
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.96
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCN1CCOc1cc(F)c(CNc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 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?
The InChIKey is SZPYNRMKBDEHIG-UGESXGAOSA-N. The full InChI is InChI=1S/C25H26ClF2N5O6/c26-14-8-17-24(32-25(30-17)39-19-11-38-21-18(34)10-37-22(19)21)31-23(14)29-9-13-15(27)6-12(7-16(13)28)36-5-4-33-3-1-2-20(33)35/h6-8,18-19,21-22,34H,1-5,9-11H2,(H2,29,30,31,32)/t18-,19-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 565.96 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130391690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).