3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H51F2N11O5 — CID 166733883

IUPAC3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CCCCn4ncc(NCc5cnn6ccc(N7CCOCC7)nc56)c4C(F)F)CC3)c21
InChIInChI=1S/C40H51F2N11O5/c1-48-35-27(6-4-8-31(35)53(40(48)56)32-9-10-34(54)47-39(32)55)7-5-21-58-29-11-16-49(17-12-29)14-2-3-15-51-36(37(41)42)30(26-45-51)43-24-28-25-44-52-18-13-33(46-38(28)52)50-19-22-57-23-20-50/h4,6,8,13,18,25-26,29,32,37,43H,2-3,5,7,9-12,14-17,19-24H2,1H3,(H,47,54,55)
InChIKeyZXYZIOQPKUGUJN-UHFFFAOYSA-N
MW803.92 g/mol
LogP3.84
Rot. Bonds16

About 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166733883) has the molecular formula C40H51F2N11O5 and a molecular weight of 803.92 g/mol. Its IUPAC name is 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166733883
Molecular FormulaC40H51F2N11O5
Molecular Weight803.92 g/mol
Exact Mass803.40
IUPAC Name3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CCCCn4ncc(NCc5cnn6ccc(N7CCOCC7)nc56)c4C(F)F)CC3)c21
InChIInChI=1S/C40H51F2N11O5/c1-48-35-27(6-4-8-31(35)53(40(48)56)32-9-10-34(54)47-39(32)55)7-5-21-58-29-11-16-49(17-12-29)14-2-3-15-51-36(37(41)42)30(26-45-51)43-24-28-25-44-52-18-13-33(46-38(28)52)50-19-22-57-23-20-50/h4,6,8,13,18,25-26,29,32,37,43H,2-3,5,7,9-12,14-17,19-24H2,1H3,(H,47,54,55)
InChIKeyZXYZIOQPKUGUJN-UHFFFAOYSA-N
XLogP3.84
TPSA158.08 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.92
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-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-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166733883) is 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOC3CCN(CCCCn4ncc(NCc5cnn6ccc(N7CCOCC7)nc56)c4C(F)F)CC3)c21.
What is the InChIKey of 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is ZXYZIOQPKUGUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F2N11O5/c1-48-35-27(6-4-8-31(35)53(40(48)56)32-9-10-34(54)47-39(32)55)7-5-21-58-29-11-16-49(17-12-29)14-2-3-15-51-36(37(41)42)30(26-45-51)43-24-28-25-44-52-18-13-33(46-38(28)52)50-19-22-57-23-20-50/h4,6,8,13,18,25-26,29,32,37,43H,2-3,5,7,9-12,14-17,19-24H2,1H3,(H,47,54,55).
What are the key properties of 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 803.92 g/mol, XLogP of 3.84, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-[4-[5-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)methylamino]pyrazol-1-yl]butyl]piperidin-4-yl]oxypropyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166733883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).