N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide

C43H40F3N11O9 — CID 138727112

IUPACN-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1cccc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C43H40F3N11O9/c44-43(45,46)23-51-33-21-25(13-14-49-33)28-4-2-6-30(52-28)39(61)53-31-22-56(55-36(31)37(47)59)26-9-7-24(8-10-26)38(60)50-16-18-66-20-19-65-17-15-48-29-5-1-3-27-35(29)42(64)57(41(27)63)32-11-12-34(58)54-40(32)62/h1-10,13-14,21-22,32,48H,11-12,15-20,23H2,(H2,47,59)(H,49,51)(H,50,60)(H,53,61)(H,54,58,62)
InChIKeyYSYLJPLUOPKSNE-UHFFFAOYSA-N
MW911.85 g/mol
LogP2.93
Rot. Bonds19

About N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide

N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide (PubChem CID 138727112) has the molecular formula C43H40F3N11O9 and a molecular weight of 911.85 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide
PubChem CID138727112
Molecular FormulaC43H40F3N11O9
Molecular Weight911.85 g/mol
Exact Mass911.30
IUPAC NameN-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide
SMILESNC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1cccc(-c2ccnc(NCC(F)(F)F)c2)n1
InChIInChI=1S/C43H40F3N11O9/c44-43(45,46)23-51-33-21-25(13-14-49-33)28-4-2-6-30(52-28)39(61)53-31-22-56(55-36(31)37(47)59)26-9-7-24(8-10-26)38(60)50-16-18-66-20-19-65-17-15-48-29-5-1-3-27-35(29)42(64)57(41(27)63)32-11-12-34(58)54-40(32)62/h1-10,13-14,21-22,32,48H,11-12,15-20,23H2,(H2,47,59)(H,49,51)(H,50,60)(H,53,61)(H,54,58,62)
InChIKeyYSYLJPLUOPKSNE-UHFFFAOYSA-N
XLogP2.93
TPSA270.96 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.85
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide (CID 138727112) is N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide is NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1NC(=O)c1cccc(-c2ccnc(NCC(F)(F)F)c2)n1.
What is the InChIKey of N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide?
The InChIKey is YSYLJPLUOPKSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F3N11O9/c44-43(45,46)23-51-33-21-25(13-14-49-33)28-4-2-6-30(52-28)39(61)53-31-22-56(55-36(31)37(47)59)26-9-7-24(8-10-26)38(60)50-16-18-66-20-19-65-17-15-48-29-5-1-3-27-35(29)42(64)57(41(27)63)32-11-12-34(58)54-40(32)62/h1-10,13-14,21-22,32,48H,11-12,15-20,23H2,(H2,47,59)(H,49,51)(H,50,60)(H,53,61)(H,54,58,62).
What are the key properties of N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide?
N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide has a molecular weight of 911.85 g/mol, XLogP of 2.93, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-carbamoyl-1-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]pyrazol-4-yl]-6-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 138727112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).