1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone

C29H26ClF2N5O5 — CID 178002524

About 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone

1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone (PubChem CID 178002524) has the molecular formula C29H26ClF2N5O5 and a molecular weight of 598.01 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone
• PubChem CID: 178002524
• Molecular Formula: C29H26ClF2N5O5
• Molecular Weight: 598.01 g/mol
• Exact Mass: 597.16
• IUPAC Name: 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone
• SMILES: O=C(CO)[C@@H]1C[C@H](Oc2nc3cccc(Cl)c3n2C2CCOCC2)CN1c1nc(C(F)F)nc2c1oc1ccccc12
• InChI: InChI=1S/C29H26ClF2N5O5/c30-18-5-3-6-19-24(18)37(15-8-10-40-11-9-15)29(33-19)41-16-12-20(21(39)14-38)36(13-16)28-25-23(34-27(35-28)26(31)32)17-4-1-2-7-22(17)42-25/h1-7,15-16,20,26,38H,8-14H2/t16-,20-/m0/s1
• InChIKey: LPHDPYVTSKTOEJ-JXFKEZNVSA-N
• XLogP: 5.26
• TPSA: 115.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.01
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone (CID 178002524) is 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone is O=C(CO)[C@@H]1C[C@H](Oc2nc3cccc(Cl)c3n2C2CCOCC2)CN1c1nc(C(F)F)nc2c1oc1ccccc12.

What is the InChIKey of 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone?

The InChIKey is LPHDPYVTSKTOEJ-JXFKEZNVSA-N. The full InChI is InChI=1S/C29H26ClF2N5O5/c30-18-5-3-6-19-24(18)37(15-8-10-40-11-9-15)29(33-19)41-16-12-20(21(39)14-38)36(13-16)28-25-23(34-27(35-28)26(31)32)17-4-1-2-7-22(17)42-25/h1-7,15-16,20,26,38H,8-14H2/t16-,20-/m0/s1.

What are the key properties of 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone?

1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone has a molecular weight of 598.01 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S)-4-[7-chloro-1-(oxan-4-yl)benzimidazol-2-yl]oxy-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 178002524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).