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

C45H46F4N8 — CID 66630398

IUPAC1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC3(CCc4ccccc43)CC2)c(F)c1
InChIInChI=1S/C45H46F4N8/c46-30-23-38-36(52-43(54-38)34-7-3-15-50-34)21-27(30)40-9-10-41(28-22-37-39(24-31(28)47)55-44(53-37)35-8-4-16-51-35)57(40)26-19-32(48)42(33(49)20-26)56-17-13-45(14-18-56)12-11-25-5-1-2-6-29(25)45/h1-2,5-6,19-24,34-35,40-41,50-51H,3-4,7-18H2,(H,52,54)(H,53,55)/t34-,35-,40+,41+/m0/s1
InChIKeyPVWVNFWBJMSFKI-GLUIXYTFSA-N
MW774.91 g/mol
LogP9.41
Rot. Bonds6

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

1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine] (PubChem CID 66630398) has the molecular formula C45H46F4N8 and a molecular weight of 774.91 g/mol. Its IUPAC name is 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine].

Molecular Properties

Compound Name1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]
PubChem CID66630398
Molecular FormulaC45H46F4N8
Molecular Weight774.91 g/mol
Exact Mass774.38
IUPAC Name1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC3(CCc4ccccc43)CC2)c(F)c1
InChIInChI=1S/C45H46F4N8/c46-30-23-38-36(52-43(54-38)34-7-3-15-50-34)21-27(30)40-9-10-41(28-22-37-39(24-31(28)47)55-44(53-37)35-8-4-16-51-35)57(40)26-19-32(48)42(33(49)20-26)56-17-13-45(14-18-56)12-11-25-5-1-2-6-29(25)45/h1-2,5-6,19-24,34-35,40-41,50-51H,3-4,7-18H2,(H,52,54)(H,53,55)/t34-,35-,40+,41+/m0/s1
InChIKeyPVWVNFWBJMSFKI-GLUIXYTFSA-N
XLogP9.41
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The IUPAC name of 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine] (CID 66630398) is 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine].
What is the SMILES notation for 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The canonical SMILES for 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine] is Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@H]1CC[C@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC3(CCc4ccccc43)CC2)c(F)c1.
What is the InChIKey of 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
The InChIKey is PVWVNFWBJMSFKI-GLUIXYTFSA-N. The full InChI is InChI=1S/C45H46F4N8/c46-30-23-38-36(52-43(54-38)34-7-3-15-50-34)21-27(30)40-9-10-41(28-22-37-39(24-31(28)47)55-44(53-37)35-8-4-16-51-35)57(40)26-19-32(48)42(33(49)20-26)56-17-13-45(14-18-56)12-11-25-5-1-2-6-29(25)45/h1-2,5-6,19-24,34-35,40-41,50-51H,3-4,7-18H2,(H,52,54)(H,53,55)/t34-,35-,40+,41+/m0/s1.
What are the key properties of 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine]?
1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine] has a molecular weight of 774.91 g/mol, XLogP of 9.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-[(2R,5R)-2,5-bis[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2,6-difluorophenyl]spiro[1,2-dihydroindene-3,4'-piperidine] is sourced from PubChem (CID 66630398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).