cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

C25H30F2N6O — CID 138570269

IUPACcyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(NCCNCC(F)F)cc4)cc23)CC1
InChIInChI=1S/C25H30F2N6O/c26-23(27)16-28-9-10-29-19-5-3-17(4-6-19)21-15-20-22(7-8-30-24(20)31-21)32-11-13-33(14-12-32)25(34)18-1-2-18/h3-8,15,18,23,28-29H,1-2,9-14,16H2,(H,30,31)
InChIKeyLSWQKSLVFDHUFZ-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.56
Rot. Bonds9

About cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone

cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (PubChem CID 138570269) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 g/mol. Its IUPAC name is cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
PubChem CID138570269
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Namecyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(NCCNCC(F)F)cc4)cc23)CC1
InChIInChI=1S/C25H30F2N6O/c26-23(27)16-28-9-10-29-19-5-3-17(4-6-19)21-15-20-22(7-8-30-24(20)31-21)32-11-13-33(14-12-32)25(34)18-1-2-18/h3-8,15,18,23,28-29H,1-2,9-14,16H2,(H,30,31)
InChIKeyLSWQKSLVFDHUFZ-UHFFFAOYSA-N
XLogP3.56
TPSA76.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569894
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
cyclopropyl-[4-[2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563291
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570087
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
CID 166959265
[4-(methyliminomethyl)cyclohexyl]-[4-[2-(5-methyl-1-propan-2-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 166959260
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone (CID 138570269) is cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4ccc(NCCNCC(F)F)cc4)cc23)CC1.
What is the InChIKey of cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
The InChIKey is LSWQKSLVFDHUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O/c26-23(27)16-28-9-10-29-19-5-3-17(4-6-19)21-15-20-22(7-8-30-24(20)31-21)32-11-13-33(14-12-32)25(34)18-1-2-18/h3-8,15,18,23,28-29H,1-2,9-14,16H2,(H,30,31).
What are the key properties of cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone?
cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone has a molecular weight of 468.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 138570269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).