8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one

C28H27F3IN5O3 — CID 176975580

IUPAC8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one
SMILESC=IC(F)(F)[C@H]1CNCCN1C(=O)CC1=Cc2cccc(F)c2C2(CC(Oc3ccc4[nH]ncc4n3)C2)C(=O)C1
InChIInChI=1S/C28H27F3IN5O3/c1-32-28(30,31)22-15-33-7-8-37(22)25(39)11-16-9-17-3-2-4-19(29)26(17)27(23(38)10-16)12-18(13-27)40-24-6-5-20-21(35-24)14-34-36-20/h2-6,9,14,18,22,33H,1,7-8,10-13,15H2,(H,34,36)/t18?,22-,27?/m1/s1
InChIKeyNBZPRQZNDBWLIP-ZYCCDCAPSA-N
MW665.45 g/mol
LogP4.12
Rot. Bonds6

About 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one

8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one (PubChem CID 176975580) has the molecular formula C28H27F3IN5O3 and a molecular weight of 665.45 g/mol. Its IUPAC name is 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one.

Molecular Properties

Compound Name8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one
PubChem CID176975580
Molecular FormulaC28H27F3IN5O3
Molecular Weight665.45 g/mol
Exact Mass665.11
IUPAC Name8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one
SMILESC=IC(F)(F)[C@H]1CNCCN1C(=O)CC1=Cc2cccc(F)c2C2(CC(Oc3ccc4[nH]ncc4n3)C2)C(=O)C1
InChIInChI=1S/C28H27F3IN5O3/c1-32-28(30,31)22-15-33-7-8-37(22)25(39)11-16-9-17-3-2-4-19(29)26(17)27(23(38)10-16)12-18(13-27)40-24-6-5-20-21(35-24)14-34-36-20/h2-6,9,14,18,22,33H,1,7-8,10-13,15H2,(H,34,36)/t18?,22-,27?/m1/s1
InChIKeyNBZPRQZNDBWLIP-ZYCCDCAPSA-N
XLogP4.12
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one 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

4-[2-[5-fluoro-3-oxo-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[1,2-dihydronaphthalene-4,1'-cyclobutane]-2-yl]acetyl]morpholine-3-carbonitrile;molecular hydrogen
CID 176975498
4'-fluoro-1'-[2-(2-oxa-5-azaspiro[3.4]octan-5-yl)-2-oxoethyl]-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-2'-one
CID 176975548
N-methyl-2-[2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975260
4-[2-[2'-oxo-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[cyclobutane-1,3'-indole]-1'-yl]acetyl]morpholine-3-carbonitrile
CID 176975221
4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]butan-2-one;1,1,1-trifluoro-3-methyl-2-propoxybutane
CID 176975599
1-(2-pyridin-3-ylpiperazin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 120729581
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
1-[[4-[2-[1-acetyl-3-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)cyclobutyl]phenyl]-1-oxobut-1-en-2-yl]amino]cyclopropane-1-carbonitrile
CID 176975426
3-(2-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731728
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705208
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 120737654
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110109408

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one?
The IUPAC name of 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one (CID 176975580) is 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one.
What is the SMILES notation for 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one?
The canonical SMILES for 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one is C=IC(F)(F)[C@H]1CNCCN1C(=O)CC1=Cc2cccc(F)c2C2(CC(Oc3ccc4[nH]ncc4n3)C2)C(=O)C1.
What is the InChIKey of 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one?
The InChIKey is NBZPRQZNDBWLIP-ZYCCDCAPSA-N. The full InChI is InChI=1S/C28H27F3IN5O3/c1-32-28(30,31)22-15-33-7-8-37(22)25(39)11-16-9-17-3-2-4-19(29)26(17)27(23(38)10-16)12-18(13-27)40-24-6-5-20-21(35-24)14-34-36-20/h2-6,9,14,18,22,33H,1,7-8,10-13,15H2,(H,34,36)/t18?,22-,27?/m1/s1.
What are the key properties of 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one?
8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one has a molecular weight of 665.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2R)-2-[difluoro-(methylidene-λ3-iodanyl)methyl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-3'-(1H-pyrazolo[4,5-b]pyridin-5-yloxy)spiro[7H-benzo[7]annulene-5,1'-cyclobutane]-6-one is sourced from PubChem (CID 176975580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).