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

C36H39F2N7O3 — CID 166113165

IUPACN-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
SMILESCN(C(=O)CCC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1
InChIInChI=1S/C36H39F2N7O3/c1-35-18-28-25(17-29(35)36(35,37)38)33(43-42-28)27-15-21-4-6-23(16-26(21)40-27)44(2)32(47)10-3-20-11-13-45(14-12-20)30-8-5-22(19-39-30)24-7-9-31(46)41-34(24)48/h4-6,8,15-16,19-20,24,29,40H,3,7,9-14,17-18H2,1-2H3,(H,42,43)(H,41,46,48)
InChIKeyQYRCBCLKTQTREV-UHFFFAOYSA-N
MW655.75 g/mol
LogP5.50
Rot. Bonds7

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

N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide (PubChem CID 166113165) has the molecular formula C36H39F2N7O3 and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
PubChem CID166113165
Molecular FormulaC36H39F2N7O3
Molecular Weight655.75 g/mol
Exact Mass655.31
IUPAC NameN-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide
SMILESCN(C(=O)CCC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1
InChIInChI=1S/C36H39F2N7O3/c1-35-18-28-25(17-29(35)36(35,37)38)33(43-42-28)27-15-21-4-6-23(16-26(21)40-27)44(2)32(47)10-3-20-11-13-45(14-12-20)30-8-5-22(19-39-30)24-7-9-31(46)41-34(24)48/h4-6,8,15-16,19-20,24,29,40H,3,7,9-14,17-18H2,1-2H3,(H,42,43)(H,41,46,48)
InChIKeyQYRCBCLKTQTREV-UHFFFAOYSA-N
XLogP5.50
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide with MolForge

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Related Compounds

3-[6-[4-[[4-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112652
5-[3-[3-[[2-[(4aS,5aR)-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl]-1H-indol-6-yl]-methylamino]-3-oxopropyl]pyrrolidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 166113592
3-[6-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112412
3-[6-[4-[[(3R)-4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166113422
3-[6-[4-[[2-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-6-carbonyl]-2,7-diazaspiro[3.4]octan-7-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112357
(4aS,5aR)-N-[6-[1-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-pyridinyl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166113721
N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
CID 168752545
(3R)-3-[4-[4-[[4-[2-[(6S)-6-(methoxymethyl)-6-methyl-1,4,5,7-tetrahydroindazol-3-yl]-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 175819388
3-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 166112962
5-[4-[[4-[1-[[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-methylamino]-1-oxopropan-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)pyridine-2-carboxamide
CID 167190673
3-[4-[4-[[4-[2-[(8S)-9,9-difluoro-8-methyl-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]-5-fluoro-1H-indole-6-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 167190702
(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 166112579

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide?
The IUPAC name of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide (CID 166113165) is N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide is CN(C(=O)CCC1CCN(c2ccc(C3CCC(=O)NC3=O)cn2)CC1)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1.
What is the InChIKey of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide?
The InChIKey is QYRCBCLKTQTREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F2N7O3/c1-35-18-28-25(17-29(35)36(35,37)38)33(43-42-28)27-15-21-4-6-23(16-26(21)40-27)44(2)32(47)10-3-20-11-13-45(14-12-20)30-8-5-22(19-39-30)24-7-9-31(46)41-34(24)48/h4-6,8,15-16,19-20,24,29,40H,3,7,9-14,17-18H2,1-2H3,(H,42,43)(H,41,46,48).
What are the key properties of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide?
N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide has a molecular weight of 655.75 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-3-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]-N-methylpropanamide is sourced from PubChem (CID 166113165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).