(2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide

C44H52F2N10O4 — CID 166113900

IUPAC(2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
InChIInChI=1S/C44H52F2N10O4/c1-25(41(59)51(3)28-9-8-27-20-31(47-30(27)21-28)38-29-22-36-43(2,44(36,45)46)23-32(29)49-50-38)54-18-16-53(17-19-54)24-26-12-14-55(15-13-26)33-6-5-7-34-39(33)52(4)42(60)56(34)35-10-11-37(57)48-40(35)58/h5-9,20-21,25-26,35-36,47H,10-19,22-24H2,1-4H3,(H,49,50)(H,48,57,58)/t25-,35?,36-,43+/m0/s1
InChIKeyCEBRMYGLORCZIX-MJEBLXJCSA-N
MW822.96 g/mol
LogP4.44
Rot. Bonds8

About (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide

(2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide (PubChem CID 166113900) has the molecular formula C44H52F2N10O4 and a molecular weight of 822.96 g/mol. Its IUPAC name is (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
PubChem CID166113900
Molecular FormulaC44H52F2N10O4
Molecular Weight822.96 g/mol
Exact Mass822.41
IUPAC Name(2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1
InChIInChI=1S/C44H52F2N10O4/c1-25(41(59)51(3)28-9-8-27-20-31(47-30(27)21-28)38-29-22-36-43(2,44(36,45)46)23-32(29)49-50-38)54-18-16-53(17-19-54)24-26-12-14-55(15-13-26)33-6-5-7-34-39(33)52(4)42(60)56(34)35-10-11-37(57)48-40(35)58/h5-9,20-21,25-26,35-36,47H,10-19,22-24H2,1-4H3,(H,49,50)(H,48,57,58)/t25-,35?,36-,43+/m0/s1
InChIKeyCEBRMYGLORCZIX-MJEBLXJCSA-N
XLogP4.44
TPSA147.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.96
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide (CID 166113900) is (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide is C[C@@H](C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3C[C@@H]3C(F)(F)[C@]3(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)CC1.
What is the InChIKey of (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The InChIKey is CEBRMYGLORCZIX-MJEBLXJCSA-N. The full InChI is InChI=1S/C44H52F2N10O4/c1-25(41(59)51(3)28-9-8-27-20-31(47-30(27)21-28)38-29-22-36-43(2,44(36,45)46)23-32(29)49-50-38)54-18-16-53(17-19-54)24-26-12-14-55(15-13-26)33-6-5-7-34-39(33)52(4)42(60)56(34)35-10-11-37(57)48-40(35)58/h5-9,20-21,25-26,35-36,47H,10-19,22-24H2,1-4H3,(H,49,50)(H,48,57,58)/t25-,35?,36-,43+/m0/s1.
What are the key properties of (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
(2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide has a molecular weight of 822.96 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-2-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 166113900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).