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

C49H63F3N10O5 — CID 152945320

IUPAC3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOC5CCN(Cc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C49H63F3N10O5/c1-32(27-49(50,51)52)54-47-53-28-39-40(31-61(45(39)56-47)36-9-11-37(63)12-10-36)35-7-4-33(5-8-35)29-60-23-21-58(22-24-60)18-3-25-67-38-16-19-59(20-17-38)30-34-6-13-41-43(26-34)57(2)48(66)62(41)42-14-15-44(64)55-46(42)65/h4-8,13,26,28,31-32,36-38,42,63H,3,9-12,14-25,27,29-30H2,1-2H3,(H,53,54,56)(H,55,64,65)/t32-,36?,37?,42?/m0/s1
InChIKeyUNQFQUNYRKEUMM-OWAYSYOTSA-N
MW929.10 g/mol
LogP6.15
Rot. Bonds15

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

3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 152945320) has the molecular formula C49H63F3N10O5 and a molecular weight of 929.10 g/mol. Its IUPAC name is 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID152945320
Molecular FormulaC49H63F3N10O5
Molecular Weight929.10 g/mol
Exact Mass928.49
IUPAC Name3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOC5CCN(Cc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C49H63F3N10O5/c1-32(27-49(50,51)52)54-47-53-28-39-40(31-61(45(39)56-47)36-9-11-37(63)12-10-36)35-7-4-33(5-8-35)29-60-23-21-58(22-24-60)18-3-25-67-38-16-19-59(20-17-38)30-34-6-13-41-43(26-34)57(2)48(66)62(41)42-14-15-44(64)55-46(42)65/h4-8,13,26,28,31-32,36-38,42,63H,3,9-12,14-25,27,29-30H2,1-2H3,(H,53,54,56)(H,55,64,65)/t32-,36?,37?,42?/m0/s1
InChIKeyUNQFQUNYRKEUMM-OWAYSYOTSA-N
XLogP6.15
TPSA155.02 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.10
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-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-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 152945320) is 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3ccc(CN4CCN(CCCOC5CCN(Cc6ccc7c(c6)n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is UNQFQUNYRKEUMM-OWAYSYOTSA-N. The full InChI is InChI=1S/C49H63F3N10O5/c1-32(27-49(50,51)52)54-47-53-28-39-40(31-61(45(39)56-47)36-9-11-37(63)12-10-36)35-7-4-33(5-8-35)29-60-23-21-58(22-24-60)18-3-25-67-38-16-19-59(20-17-38)30-34-6-13-41-43(26-34)57(2)48(66)62(41)42-14-15-44(64)55-46(42)65/h4-8,13,26,28,31-32,36-38,42,63H,3,9-12,14-25,27,29-30H2,1-2H3,(H,53,54,56)(H,55,64,65)/t32-,36?,37?,42?/m0/s1.
What are the key properties of 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 929.10 g/mol, XLogP of 6.15, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 152945320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).