4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C44H45BF2N8O3 — CID 169277898

IUPAC4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]cc(C8CC8)c67)CC5)c4)c3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H45BF2N8O3/c1-28-22-29(2)54-39(28)25-36-13-12-35(55(36)45(54,46)47)14-15-40(56)48-18-5-21-58-37-9-4-7-33(24-37)32-6-3-8-34(23-32)52-44(57)53-19-16-31(17-20-53)42-41-38(30-10-11-30)26-49-43(41)51-27-50-42/h3-4,6-9,12-13,16,22-27,30H,5,10-11,14-15,17-21H2,1-2H3,(H,48,56)(H,52,57)(H,49,50,51)
InChIKeyYCTHJVXIVITONM-UHFFFAOYSA-N
MW782.71 g/mol
LogP8.21
Rot. Bonds12

About 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 169277898) has the molecular formula C44H45BF2N8O3 and a molecular weight of 782.71 g/mol. Its IUPAC name is 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID169277898
Molecular FormulaC44H45BF2N8O3
Molecular Weight782.71 g/mol
Exact Mass782.37
IUPAC Name4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]cc(C8CC8)c67)CC5)c4)c3)=[N+]1[B-]2(F)F
InChIInChI=1S/C44H45BF2N8O3/c1-28-22-29(2)54-39(28)25-36-13-12-35(55(36)45(54,46)47)14-15-40(56)48-18-5-21-58-37-9-4-7-33(24-37)32-6-3-8-34(23-32)52-44(57)53-19-16-31(17-20-53)42-41-38(30-10-11-30)26-49-43(41)51-27-50-42/h3-4,6-9,12-13,16,22-27,30H,5,10-11,14-15,17-21H2,1-2H3,(H,48,56)(H,52,57)(H,49,50,51)
InChIKeyYCTHJVXIVITONM-UHFFFAOYSA-N
XLogP8.21
TPSA120.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.71
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide 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 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 169277898) is 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCOc3cccc(-c4cccc(NC(=O)N5CC=C(c6ncnc7[nH]cc(C8CC8)c67)CC5)c4)c3)=[N+]1[B-]2(F)F.
What is the InChIKey of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is YCTHJVXIVITONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45BF2N8O3/c1-28-22-29(2)54-39(28)25-36-13-12-35(55(36)45(54,46)47)14-15-40(56)48-18-5-21-58-37-9-4-7-33(24-37)32-6-3-8-34(23-32)52-44(57)53-19-16-31(17-20-53)42-41-38(30-10-11-30)26-49-43(41)51-27-50-42/h3-4,6-9,12-13,16,22-27,30H,5,10-11,14-15,17-21H2,1-2H3,(H,48,56)(H,52,57)(H,49,50,51).
What are the key properties of 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 782.71 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-[3-[3-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]propoxy]phenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 169277898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).