cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

C34H33F2N3O6 — CID 130378390

About cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 130378390) has the molecular formula C34H33F2N3O6 and a molecular weight of 617.65 g/mol. Its IUPAC name is cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 130378390
• Molecular Formula: C34H33F2N3O6
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.23
• IUPAC Name: cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1)[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C34H33F2N3O6/c35-23-13-22(23)34(41)37-21-10-8-19(9-11-21)18-4-6-20(7-5-18)31-24(36)14-26-25(38-31)15-30(39(26)29-3-1-2-12-42-29)45-28-17-44-32-27(40)16-43-33(28)32/h4-11,14-15,22-23,27-29,32-33,40H,1-3,12-13,16-17H2,(H,37,41)/t22-,23+,27-,28-,29?,32-,33-/m1/s1
• InChIKey: VQIVAOPQIRAZJX-JBEMOMLGSA-N
• XLogP: 5.41
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide (CID 130378390) is cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is O=C(Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)n(C5CCCCO5)c4cc3F)cc2)cc1)[C@@H]1C[C@@H]1F.

What is the InChIKey of cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is VQIVAOPQIRAZJX-JBEMOMLGSA-N. The full InChI is InChI=1S/C34H33F2N3O6/c35-23-13-22(23)34(41)37-21-10-8-19(9-11-21)18-4-6-20(7-5-18)31-24(36)14-26-25(38-31)15-30(39(26)29-3-1-2-12-42-29)45-28-17-44-32-27(40)16-43-33(28)32/h4-11,14-15,22-23,27-29,32-33,40H,1-3,12-13,16-17H2,(H,37,41)/t22-,23+,27-,28-,29?,32-,33-/m1/s1.

What are the key properties of cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1-(oxan-2-yl)pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 130378390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).