N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H39F3N8O7 — CID 175664374

IUPACN-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3C[C@@H]4CN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C[C@@H]4C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H39F3N8O7/c1-59-33-17-30-24(15-31(33)46-36(54)29-3-2-4-34(45-29)41(42,43)44)20-51(48-30)26-13-22-18-50(19-23(22)14-26)38(56)21-9-11-49(12-10-21)25-5-6-27-28(16-25)40(58)52(39(27)57)32-7-8-35(53)47-37(32)55/h2-6,15-17,20-23,26,32H,7-14,18-19H2,1H3,(H,46,54)(H,47,53,55)/t22-,23+,26?,32?
InChIKeyIEUFQQFIIUJZFH-GYTWIXEMSA-N
MW812.81 g/mol
LogP4.44
Rot. Bonds7

About N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 175664374) has the molecular formula C41H39F3N8O7 and a molecular weight of 812.81 g/mol. Its IUPAC name is N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID175664374
Molecular FormulaC41H39F3N8O7
Molecular Weight812.81 g/mol
Exact Mass812.29
IUPAC NameN-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3C[C@@H]4CN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C[C@@H]4C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C41H39F3N8O7/c1-59-33-17-30-24(15-31(33)46-36(54)29-3-2-4-34(45-29)41(42,43)44)20-51(48-30)26-13-22-18-50(19-23(22)14-26)38(56)21-9-11-49(12-10-21)25-5-6-27-28(16-25)40(58)52(39(27)57)32-7-8-35(53)47-37(32)55/h2-6,15-17,20-23,26,32H,7-14,18-19H2,1H3,(H,46,54)(H,47,53,55)/t22-,23+,26?,32?
InChIKeyIEUFQQFIIUJZFH-GYTWIXEMSA-N
XLogP4.44
TPSA176.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.81
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 175664374) is N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3C[C@@H]4CN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C[C@@H]4C3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is IEUFQQFIIUJZFH-GYTWIXEMSA-N. The full InChI is InChI=1S/C41H39F3N8O7/c1-59-33-17-30-24(15-31(33)46-36(54)29-3-2-4-34(45-29)41(42,43)44)20-51(48-30)26-13-22-18-50(19-23(22)14-26)38(56)21-9-11-49(12-10-21)25-5-6-27-28(16-25)40(58)52(39(27)57)32-7-8-35(53)47-37(32)55/h2-6,15-17,20-23,26,32H,7-14,18-19H2,1H3,(H,46,54)(H,47,53,55)/t22-,23+,26?,32?.
What are the key properties of N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 812.81 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,6aS)-2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175664374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).