3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C47H59F3N10O4 — CID 147385874

IUPAC3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCCC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21
InChIInChI=1S/C47H59F3N10O4/c1-55-41-26-31(8-15-39(41)60(46(55)64)40-16-17-42(62)53-44(40)63)4-2-20-56-21-3-5-35(29-56)58-24-22-57(23-25-58)28-32-6-9-33(10-7-32)38-30-59(34-11-13-36(61)14-12-34)43-37(38)27-52-45(54-43)51-19-18-47(48,49)50/h6-10,15,26-27,30,34-36,40,61H,2-5,11-14,16-25,28-29H2,1H3,(H,51,52,54)(H,53,62,63)
InChIKeyDLWQGYRTMOELRZ-UHFFFAOYSA-N
MW885.05 g/mol
LogP5.78
Rot. Bonds13

About 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 147385874) has the molecular formula C47H59F3N10O4 and a molecular weight of 885.05 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID147385874
Molecular FormulaC47H59F3N10O4
Molecular Weight885.05 g/mol
Exact Mass884.47
IUPAC Name3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCCC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21
InChIInChI=1S/C47H59F3N10O4/c1-55-41-26-31(8-15-39(41)60(46(55)64)40-16-17-42(62)53-44(40)63)4-2-20-56-21-3-5-35(29-56)58-24-22-57(23-25-58)28-32-6-9-33(10-7-32)38-30-59(34-11-13-36(61)14-12-34)43-37(38)27-52-45(54-43)51-19-18-47(48,49)50/h6-10,15,26-27,30,34-36,40,61H,2-5,11-14,16-25,28-29H2,1H3,(H,51,52,54)(H,53,62,63)
InChIKeyDLWQGYRTMOELRZ-UHFFFAOYSA-N
XLogP5.78
TPSA145.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.05
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-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-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 147385874) is 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCN3CCCC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21.
What is the InChIKey of 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is DLWQGYRTMOELRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59F3N10O4/c1-55-41-26-31(8-15-39(41)60(46(55)64)40-16-17-42(62)53-44(40)63)4-2-20-56-21-3-5-35(29-56)58-24-22-57(23-25-58)28-32-6-9-33(10-7-32)38-30-59(34-11-13-36(61)14-12-34)43-37(38)27-52-45(54-43)51-19-18-47(48,49)50/h6-10,15,26-27,30,34-36,40,61H,2-5,11-14,16-25,28-29H2,1H3,(H,51,52,54)(H,53,62,63).
What are the key properties of 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 885.05 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]piperidin-1-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 147385874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).