(2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine

C38H42F4N8O — CID 66630400

About (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine

(2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine (PubChem CID 66630400) has the molecular formula C38H42F4N8O and a molecular weight of 702.80 g/mol. Its IUPAC name is (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine
• PubChem CID: 66630400
• Molecular Formula: C38H42F4N8O
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.34
• IUPAC Name: (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine
• SMILES: C[C@@H]1CN(c2c(F)cc(N3[C@@H](c4cc5[nH]c(C6CCCN6)nc5cc4F)CC[C@@H]3c3cc4[nH]c(C5CCCN5)nc4cc3F)cc2F)C[C@H](C)O1
• InChI: InChI=1S/C38H42F4N8O/c1-19-17-49(18-20(2)51-19)36-26(41)11-21(12-27(36)42)50-34(22-13-30-32(15-24(22)39)47-37(45-30)28-5-3-9-43-28)7-8-35(50)23-14-31-33(16-25(23)40)48-38(46-31)29-6-4-10-44-29/h11-16,19-20,28-29,34-35,43-44H,3-10,17-18H2,1-2H3,(H,45,47)(H,46,48)/t19-,20+,28?,29?,34-,35-/m1/s1
• InChIKey: QKZSISXPGDHZGE-WRYLCGHVSA-N
• XLogP: 7.54
• TPSA: 97.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine?

The IUPAC name of (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine (CID 66630400) is (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine?

The canonical SMILES for (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine is C[C@@H]1CN(c2c(F)cc(N3[C@@H](c4cc5[nH]c(C6CCCN6)nc5cc4F)CC[C@@H]3c3cc4[nH]c(C5CCCN5)nc4cc3F)cc2F)C[C@H](C)O1.

What is the InChIKey of (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine?

The InChIKey is QKZSISXPGDHZGE-WRYLCGHVSA-N. The full InChI is InChI=1S/C38H42F4N8O/c1-19-17-49(18-20(2)51-19)36-26(41)11-21(12-27(36)42)50-34(22-13-30-32(15-24(22)39)47-37(45-30)28-5-3-9-43-28)7-8-35(50)23-14-31-33(16-25(23)40)48-38(46-31)29-6-4-10-44-29/h11-16,19-20,28-29,34-35,43-44H,3-10,17-18H2,1-2H3,(H,45,47)(H,46,48)/t19-,20+,28?,29?,34-,35-/m1/s1.

What are the key properties of (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine?

(2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine has a molecular weight of 702.80 g/mol, XLogP of 7.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[4-[(2R,5R)-2,5-bis(6-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-1-yl]-2,6-difluorophenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 66630400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).