[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

C30H30FN5O2 — CID 146274849

IUPAC[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2F)CC1
InChIInChI=1S/C30H30FN5O2/c1-34-8-10-35(11-9-34)27-7-6-22(13-26(27)31)23-12-24-25(15-33-28(24)32-14-23)20-2-4-21(5-3-20)29(37)36-16-30(17-36)18-38-19-30/h2-7,12-15H,8-11,16-19H2,1H3,(H,32,33)
InChIKeyAAGWITUKLNDDDS-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.26
Rot. Bonds4

About [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone

[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (PubChem CID 146274849) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.

Molecular Properties

Compound Name[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
PubChem CID146274849
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2F)CC1
InChIInChI=1S/C30H30FN5O2/c1-34-8-10-35(11-9-34)27-7-6-22(13-26(27)31)23-12-24-25(15-33-28(24)32-14-23)20-2-4-21(5-3-20)29(37)36-16-30(17-36)18-38-19-30/h2-7,12-15H,8-11,16-19H2,1H3,(H,32,33)
InChIKeyAAGWITUKLNDDDS-UHFFFAOYSA-N
XLogP4.26
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone with MolForge

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-5-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile
CID 146274747
(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-[4-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274754
[4-[5-[3,5-dimethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 146274822
N-methyl-2-(4-methylpiperazin-1-yl)-N-[4-[3-[4-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
CID 146274580
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274926
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-morpholin-4-ylmethanone
CID 146274494
[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-piperidin-1-ylmethanone
CID 146274420
5-[3-[4-(dimethylcarbamoyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-2-(4-methylpiperazin-1-yl)benzamide
CID 146274485
4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 151646717
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The IUPAC name of [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone (CID 146274849) is [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone.
What is the SMILES notation for [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The canonical SMILES for [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(C(=O)N6CC7(COC7)C6)cc5)c4c3)cc2F)CC1.
What is the InChIKey of [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
The InChIKey is AAGWITUKLNDDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-34-8-10-35(11-9-34)27-7-6-22(13-26(27)31)23-12-24-25(15-33-28(24)32-14-23)20-2-4-21(5-3-20)29(37)36-16-30(17-36)18-38-19-30/h2-7,12-15H,8-11,16-19H2,1H3,(H,32,33).
What are the key properties of [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone?
[4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone has a molecular weight of 511.60 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone is sourced from PubChem (CID 146274849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).