3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C37H38F2N10O4 — CID 170085406

IUPAC3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CC[C@H]3CN(Cc4ccc(-n5cc(NCc6cnn7cccnc67)c(C(F)F)n5)cc4)CCO3)c21
InChIInChI=1S/C37H38F2N10O4/c1-45-33-24(4-2-5-29(33)49(37(45)52)30-12-13-31(50)43-36(30)51)8-11-27-21-46(16-17-53-27)20-23-6-9-26(10-7-23)48-22-28(32(44-48)34(38)39)41-18-25-19-42-47-15-3-14-40-35(25)47/h2-7,9-10,14-15,19,22,27,30,34,41H,8,11-13,16-18,20-21H2,1H3,(H,43,50,51)/t27-,30?/m0/s1
InChIKeyWQUWIZWQJNXMRX-CEBUJLNPSA-N
MW724.77 g/mol
LogP3.93
Rot. Bonds11

About 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170085406) has the molecular formula C37H38F2N10O4 and a molecular weight of 724.77 g/mol. Its IUPAC name is 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170085406
Molecular FormulaC37H38F2N10O4
Molecular Weight724.77 g/mol
Exact Mass724.30
IUPAC Name3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CC[C@H]3CN(Cc4ccc(-n5cc(NCc6cnn7cccnc67)c(C(F)F)n5)cc4)CCO3)c21
InChIInChI=1S/C37H38F2N10O4/c1-45-33-24(4-2-5-29(33)49(37(45)52)30-12-13-31(50)43-36(30)51)8-11-27-21-46(16-17-53-27)20-23-6-9-26(10-7-23)48-22-28(32(44-48)34(38)39)41-18-25-19-42-47-15-3-14-40-35(25)47/h2-7,9-10,14-15,19,22,27,30,34,41H,8,11-13,16-18,20-21H2,1H3,(H,43,50,51)/t27-,30?/m0/s1
InChIKeyWQUWIZWQJNXMRX-CEBUJLNPSA-N
XLogP3.93
TPSA145.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170085406) is 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CC[C@H]3CN(Cc4ccc(-n5cc(NCc6cnn7cccnc67)c(C(F)F)n5)cc4)CCO3)c21.
What is the InChIKey of 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is WQUWIZWQJNXMRX-CEBUJLNPSA-N. The full InChI is InChI=1S/C37H38F2N10O4/c1-45-33-24(4-2-5-29(33)49(37(45)52)30-12-13-31(50)43-36(30)51)8-11-27-21-46(16-17-53-27)20-23-6-9-26(10-7-23)48-22-28(32(44-48)34(38)39)41-18-25-19-42-47-15-3-14-40-35(25)47/h2-7,9-10,14-15,19,22,27,30,34,41H,8,11-13,16-18,20-21H2,1H3,(H,43,50,51)/t27-,30?/m0/s1.
What are the key properties of 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 724.77 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2S)-4-[[4-[3-(difluoromethyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethylamino)pyrazol-1-yl]phenyl]methyl]morpholin-2-yl]ethyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170085406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).