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

C42H42F4N8O — CID 66630530

IUPAC(2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCO[C@@H](c3ccccc3)C2)c(F)c1
InChIInChI=1S/C42H42F4N8O/c43-27-20-35-33(49-41(51-35)31-8-4-12-47-31)18-25(27)37-10-11-38(26-19-34-36(21-28(26)44)52-42(50-34)32-9-5-13-48-32)54(37)24-16-29(45)40(30(46)17-24)53-14-15-55-39(22-53)23-6-2-1-3-7-23/h1-3,6-7,16-21,31-32,37-39,47-48H,4-5,8-15,22H2,(H,49,51)(H,50,52)/t31-,32-,37+,38+,39+/m0/s1
InChIKeyJKKVEWVFOPWYMX-ULPFIXGXSA-N
MW750.84 g/mol
LogP8.51
Rot. Bonds7

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

(2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine (PubChem CID 66630530) has the molecular formula C42H42F4N8O and a molecular weight of 750.84 g/mol. Its IUPAC name is (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine.

Molecular Properties

Compound Name(2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
PubChem CID66630530
Molecular FormulaC42H42F4N8O
Molecular Weight750.84 g/mol
Exact Mass750.34
IUPAC Name(2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCO[C@@H](c3ccccc3)C2)c(F)c1
InChIInChI=1S/C42H42F4N8O/c43-27-20-35-33(49-41(51-35)31-8-4-12-47-31)18-25(27)37-10-11-38(26-19-34-36(21-28(26)44)52-42(50-34)32-9-5-13-48-32)54(37)24-16-29(45)40(30(46)17-24)53-14-15-55-39(22-53)23-6-2-1-3-7-23/h1-3,6-7,16-21,31-32,37-39,47-48H,4-5,8-15,22H2,(H,49,51)(H,50,52)/t31-,32-,37+,38+,39+/m0/s1
InChIKeyJKKVEWVFOPWYMX-ULPFIXGXSA-N
XLogP8.51
TPSA97.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.84
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The IUPAC name of (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine (CID 66630530) is (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine.
What is the SMILES notation for (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The canonical SMILES for (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine is Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCO[C@@H](c3ccccc3)C2)c(F)c1.
What is the InChIKey of (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
The InChIKey is JKKVEWVFOPWYMX-ULPFIXGXSA-N. The full InChI is InChI=1S/C42H42F4N8O/c43-27-20-35-33(49-41(51-35)31-8-4-12-47-31)18-25(27)37-10-11-38(26-19-34-36(21-28(26)44)52-42(50-34)32-9-5-13-48-32)54(37)24-16-29(45)40(30(46)17-24)53-14-15-55-39(22-53)23-6-2-1-3-7-23/h1-3,6-7,16-21,31-32,37-39,47-48H,4-5,8-15,22H2,(H,49,51)(H,50,52)/t31-,32-,37+,38+,39+/m0/s1.
What are the key properties of (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine?
(2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine has a molecular weight of 750.84 g/mol, XLogP of 8.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]-2-phenylmorpholine is sourced from PubChem (CID 66630530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).