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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

C26H24ClF2N3O6 — CID 118908620

IUPAC1-[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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C26H24ClF2N3O6/c27-14-7-17-18(8-21(30-17)38-20-11-37-25-19(34)10-36-26(20)25)31-24(14)23-15(28)5-13(6-16(23)29)12-1-3-32(4-2-12)22(35)9-33/h1,5-8,19-20,25-26,30,33-34H,2-4,9-11H2/t19-,20-,25-,26-/m1/s1
InChIKeyKVRWXXFZVLOUFW-DOOQXGAZSA-N
MW547.94 g/mol
LogP2.68
Rot. Bonds5

About 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone

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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (PubChem CID 118908620) has the molecular formula C26H24ClF2N3O6 and a molecular weight of 547.94 g/mol. Its IUPAC name is 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
PubChem CID118908620
Molecular FormulaC26H24ClF2N3O6
Molecular Weight547.94 g/mol
Exact Mass547.13
IUPAC Name1-[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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)CC1
InChIInChI=1S/C26H24ClF2N3O6/c27-14-7-17-18(8-21(30-17)38-20-11-37-25-19(34)10-36-26(20)25)31-24(14)23-15(28)5-13(6-16(23)29)12-1-3-32(4-2-12)22(35)9-33/h1,5-8,19-20,25-26,30,33-34H,2-4,9-11H2/t19-,20-,25-,26-/m1/s1
InChIKeyKVRWXXFZVLOUFW-DOOQXGAZSA-N
XLogP2.68
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.94
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The IUPAC name of 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone (CID 118908620) is 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC=C(c2cc(F)c(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)c(F)c2)CC1.
What is the InChIKey of 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
The InChIKey is KVRWXXFZVLOUFW-DOOQXGAZSA-N. The full InChI is InChI=1S/C26H24ClF2N3O6/c27-14-7-17-18(8-21(30-17)38-20-11-37-25-19(34)10-36-26(20)25)31-24(14)23-15(28)5-13(6-16(23)29)12-1-3-32(4-2-12)22(35)9-33/h1,5-8,19-20,25-26,30,33-34H,2-4,9-11H2/t19-,20-,25-,26-/m1/s1.
What are the key properties of 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone?
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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone has a molecular weight of 547.94 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pyrrolo[3,2-b]pyridin-5-yl]-3,5-difluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 118908620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).