(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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide

C43H47F2N9O5 — CID 167190477

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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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(C[C@H]2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C43H47F2N9O5/c1-23(39(57)50(3)26-5-4-25-16-32(46-31(25)18-26)37-30-19-35-42(2,43(35,44)45)20-33(30)48-49-37)52-14-12-51(13-15-52)21-24-10-11-53(22-24)27-6-7-28-29(17-27)41(59)54(40(28)58)34-8-9-36(55)47-38(34)56/h4-7,16-18,23-24,34-35,46H,8-15,19-22H2,1-3H3,(H,48,49)(H,47,55,56)/t23-,24+,34?,35-,42+/m0/s1
InChIKeyRLLKGAXSTXCSMK-ODUCUIMESA-N
MW807.90 g/mol
LogP3.82
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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide (PubChem CID 167190477) has the molecular formula C43H47F2N9O5 and a molecular weight of 807.90 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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide
PubChem CID167190477
Molecular FormulaC43H47F2N9O5
Molecular Weight807.90 g/mol
Exact Mass807.37
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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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(C[C@H]2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
InChIInChI=1S/C43H47F2N9O5/c1-23(39(57)50(3)26-5-4-25-16-32(46-31(25)18-26)37-30-19-35-42(2,43(35,44)45)20-33(30)48-49-37)52-14-12-51(13-15-52)21-24-10-11-53(22-24)27-6-7-28-29(17-27)41(59)54(40(28)58)34-8-9-36(55)47-38(34)56/h4-7,16-18,23-24,34-35,46H,8-15,19-22H2,1-3H3,(H,48,49)(H,47,55,56)/t23-,24+,34?,35-,42+/m0/s1
InChIKeyRLLKGAXSTXCSMK-ODUCUIMESA-N
XLogP3.82
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.90
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide with MolForge

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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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide (CID 167190477) 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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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(C[C@H]2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The InChIKey is RLLKGAXSTXCSMK-ODUCUIMESA-N. The full InChI is InChI=1S/C43H47F2N9O5/c1-23(39(57)50(3)26-5-4-25-16-32(46-31(25)18-26)37-30-19-35-42(2,43(35,44)45)20-33(30)48-49-37)52-14-12-51(13-15-52)21-24-10-11-53(22-24)27-6-7-28-29(17-27)41(59)54(40(28)58)34-8-9-36(55)47-38(34)56/h4-7,16-18,23-24,34-35,46H,8-15,19-22H2,1-3H3,(H,48,49)(H,47,55,56)/t23-,24+,34?,35-,42+/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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide has a molecular weight of 807.90 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 167190477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).