[2-[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]phenyl]cyclopropyl]-phenylmethanone

C29H25FN2O5 — CID 118908881

IUPAC[2-[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]phenyl]cyclopropyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CC1c1ccc(-c2nc3cc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1
InChIInChI=1S/C29H25FN2O5/c30-20-11-21-22(12-25(31-21)37-24-14-36-28-23(33)13-35-29(24)28)32-26(20)16-8-6-15(7-9-16)18-10-19(18)27(34)17-4-2-1-3-5-17/h1-9,11-12,18-19,23-24,28-29,31,33H,10,13-14H2/t18?,19?,23-,24-,28-,29-/m1/s1
InChIKeyCHEPXUIZQXTNNA-LBAWXFLLSA-N
MW500.53 g/mol
LogP4.26
Rot. Bonds6

About [2-[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]phenyl]cyclopropyl]-phenylmethanone

[2-[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]phenyl]cyclopropyl]-phenylmethanone (PubChem CID 118908881) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is [2-[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]phenyl]cyclopropyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[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]phenyl]cyclopropyl]-phenylmethanone
PubChem CID118908881
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Name[2-[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]phenyl]cyclopropyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CC1c1ccc(-c2nc3cc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1
InChIInChI=1S/C29H25FN2O5/c30-20-11-21-22(12-25(31-21)37-24-14-36-28-23(33)13-35-29(24)28)32-26(20)16-8-6-15(7-9-16)18-10-19(18)27(34)17-4-2-1-3-5-17/h1-9,11-12,18-19,23-24,28-29,31,33H,10,13-14H2/t18?,19?,23-,24-,28-,29-/m1/s1
InChIKeyCHEPXUIZQXTNNA-LBAWXFLLSA-N
XLogP4.26
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[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]phenyl]cyclopropyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[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]phenyl]cyclopropyl]-phenylmethanone?
The IUPAC name of [2-[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]phenyl]cyclopropyl]-phenylmethanone (CID 118908881) is [2-[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]phenyl]cyclopropyl]-phenylmethanone.
What is the SMILES notation for [2-[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]phenyl]cyclopropyl]-phenylmethanone?
The canonical SMILES for [2-[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]phenyl]cyclopropyl]-phenylmethanone is O=C(c1ccccc1)C1CC1c1ccc(-c2nc3cc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2F)cc1.
What is the InChIKey of [2-[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]phenyl]cyclopropyl]-phenylmethanone?
The InChIKey is CHEPXUIZQXTNNA-LBAWXFLLSA-N. The full InChI is InChI=1S/C29H25FN2O5/c30-20-11-21-22(12-25(31-21)37-24-14-36-28-23(33)13-35-29(24)28)32-26(20)16-8-6-15(7-9-16)18-10-19(18)27(34)17-4-2-1-3-5-17/h1-9,11-12,18-19,23-24,28-29,31,33H,10,13-14H2/t18?,19?,23-,24-,28-,29-/m1/s1.
What are the key properties of [2-[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]phenyl]cyclopropyl]-phenylmethanone?
[2-[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]phenyl]cyclopropyl]-phenylmethanone has a molecular weight of 500.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[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]phenyl]cyclopropyl]-phenylmethanone is sourced from PubChem (CID 118908881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).