ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate

C26H30FN3O6 — CID 130378328

IUPACethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate
SMILESCCOC(=O)NC1CC(C2=CC=C(c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)CC2)C1
InChIInChI=1S/C26H30FN3O6/c1-2-33-26(32)28-16-7-15(8-16)13-3-5-14(6-4-13)23-17(27)9-18-19(30-23)10-22(29-18)36-21-12-35-24-20(31)11-34-25(21)24/h3,5,9-10,15-16,20-21,24-25,29,31H,2,4,6-8,11-12H2,1H3,(H,28,32)/t15?,16?,20-,21-,24-,25-/m1/s1
InChIKeyVGKVHEKTKVEXNS-IRLADFJBSA-N
MW499.54 g/mol
LogP3.24
Rot. Bonds6

About ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate

ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate (PubChem CID 130378328) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate
PubChem CID130378328
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Nameethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate
SMILESCCOC(=O)NC1CC(C2=CC=C(c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)CC2)C1
InChIInChI=1S/C26H30FN3O6/c1-2-33-26(32)28-16-7-15(8-16)13-3-5-14(6-4-13)23-17(27)9-18-19(30-23)10-22(29-18)36-21-12-35-24-20(31)11-34-25(21)24/h3,5,9-10,15-16,20-21,24-25,29,31H,2,4,6-8,11-12H2,1H3,(H,28,32)/t15?,16?,20-,21-,24-,25-/m1/s1
InChIKeyVGKVHEKTKVEXNS-IRLADFJBSA-N
XLogP3.24
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate?
The IUPAC name of ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate (CID 130378328) is ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate.
What is the SMILES notation for ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate?
The canonical SMILES for ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate is CCOC(=O)NC1CC(C2=CC=C(c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)CC2)C1.
What is the InChIKey of ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate?
The InChIKey is VGKVHEKTKVEXNS-IRLADFJBSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-2-33-26(32)28-16-7-15(8-16)13-3-5-14(6-4-13)23-17(27)9-18-19(30-23)10-22(29-18)36-21-12-35-24-20(31)11-34-25(21)24/h3,5,9-10,15-16,20-21,24-25,29,31H,2,4,6-8,11-12H2,1H3,(H,28,32)/t15?,16?,20-,21-,24-,25-/m1/s1.
What are the key properties of ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate?
ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate has a molecular weight of 499.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,3-dien-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 130378328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).