3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

C35H37ClF3N9O3 — CID 170677186

IUPAC3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4CCCC(F)(F)F)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIInChI=1S/C35H37ClF3N9O3/c1-19-18-47(13-10-26(19)41-22-4-6-23-28(16-22)46(2)45-31(23)24-7-9-29(49)43-33(24)51)34-40-17-25(36)32(44-34)42-21-5-8-27-20(14-21)15-30(50)48(27)12-3-11-35(37,38)39/h4-6,8,14,16-17,19,24,26,41H,3,7,9-13,15,18H2,1-2H3,(H,40,42,44)(H,43,49,51)/t19-,24?,26-/m1/s1
InChIKeyZXPDKKADFFEQMH-GNYGTAMVSA-N
MW724.19 g/mol
LogP5.84
Rot. Bonds9

About 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170677186) has the molecular formula C35H37ClF3N9O3 and a molecular weight of 724.19 g/mol. Its IUPAC name is 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170677186
Molecular FormulaC35H37ClF3N9O3
Molecular Weight724.19 g/mol
Exact Mass723.27
IUPAC Name3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4CCCC(F)(F)F)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1
InChIInChI=1S/C35H37ClF3N9O3/c1-19-18-47(13-10-26(19)41-22-4-6-23-28(16-22)46(2)45-31(23)24-7-9-29(49)43-33(24)51)34-40-17-25(36)32(44-34)42-21-5-8-27-20(14-21)15-30(50)48(27)12-3-11-35(37,38)39/h4-6,8,14,16-17,19,24,26,41H,3,7,9-13,15,18H2,1-2H3,(H,40,42,44)(H,43,49,51)/t19-,24?,26-/m1/s1
InChIKeyZXPDKKADFFEQMH-GNYGTAMVSA-N
XLogP5.84
TPSA137.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.19
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione 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 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170677186) is 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4CCCC(F)(F)F)n2)CC[C@H]1Nc1ccc2c(C3CCC(=O)NC3=O)nn(C)c2c1.
What is the InChIKey of 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is ZXPDKKADFFEQMH-GNYGTAMVSA-N. The full InChI is InChI=1S/C35H37ClF3N9O3/c1-19-18-47(13-10-26(19)41-22-4-6-23-28(16-22)46(2)45-31(23)24-7-9-29(49)43-33(24)51)34-40-17-25(36)32(44-34)42-21-5-8-27-20(14-21)15-30(50)48(27)12-3-11-35(37,38)39/h4-6,8,14,16-17,19,24,26,41H,3,7,9-13,15,18H2,1-2H3,(H,40,42,44)(H,43,49,51)/t19-,24?,26-/m1/s1.
What are the key properties of 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 724.19 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R,4R)-1-[5-chloro-4-[[2-oxo-1-(4,4,4-trifluorobutyl)-3H-indol-5-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-yl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170677186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).