[5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone

C34H38FN9O2 — CID 163257133

IUPAC[5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCN(CC)CC5)cn3)CC4)n[nH]c2c1
InChIInChI=1S/C34H38FN9O2/c1-3-21-17-30(45)25(35)18-24(21)22-6-7-23-28(16-22)40-41-32(23)33-38-26-8-12-44(13-9-27(26)39-33)34(46)29-19-37-31(20-36-29)43-11-5-10-42(4-2)14-15-43/h6-7,16-20,45H,3-5,8-15H2,1-2H3,(H,38,39)(H,40,41)
InChIKeyDJEHVDXKKTVBJT-UHFFFAOYSA-N
MW623.74 g/mol
LogP4.59
Rot. Bonds6

About [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone

[5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone (PubChem CID 163257133) has the molecular formula C34H38FN9O2 and a molecular weight of 623.74 g/mol. Its IUPAC name is [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone.

Molecular Properties

Compound Name[5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
PubChem CID163257133
Molecular FormulaC34H38FN9O2
Molecular Weight623.74 g/mol
Exact Mass623.31
IUPAC Name[5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCN(CC)CC5)cn3)CC4)n[nH]c2c1
InChIInChI=1S/C34H38FN9O2/c1-3-21-17-30(45)25(35)18-24(21)22-6-7-23-28(16-22)40-41-32(23)33-38-26-8-12-44(13-9-27(26)39-33)34(46)29-19-37-31(20-36-29)43-11-5-10-42(4-2)14-15-43/h6-7,16-20,45H,3-5,8-15H2,1-2H3,(H,38,39)(H,40,41)
InChIKeyDJEHVDXKKTVBJT-UHFFFAOYSA-N
XLogP4.59
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.74
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone with MolForge

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Related Compounds

[5-(3,4-dimethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
CID 163257159
[5-[4-[3-(dimethylamino)cyclobutyl]-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone
CID 163257140
[5-[(6R)-4,6-dimethyl-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 163257117
[5-[(6S)-4,6-dimethyl-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 163257128
5-ethyl-2-fluoro-4-[3-[5-[5-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 167008646
[5-[(6aR)-2,3,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 137239865
5-chloropyrazine-2-carboxylic acid;(5-chloropyrazin-2-yl)-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone;5-ethyl-2-fluoro-4-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]phenol
CID 158179729
4-[3-[5-(2-aminoethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 137226788
5-ethyl-2-fluoro-4-[3-[5-[2-(2,2,3,3-tetramethylazetidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 137243682
[(1S,5R)-2-azabicyclo[3.1.0]hexan-1-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 146563090
(6S)-5-ethyl-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302007
[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 154689237

Frequently Asked Questions

What is the IUPAC name of [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?
The IUPAC name of [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone (CID 163257133) is [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone.
What is the SMILES notation for [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?
The canonical SMILES for [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C(=O)c3cnc(N5CCCN(CC)CC5)cn3)CC4)n[nH]c2c1.
What is the InChIKey of [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?
The InChIKey is DJEHVDXKKTVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN9O2/c1-3-21-17-30(45)25(35)18-24(21)22-6-7-23-28(16-22)40-41-32(23)33-38-26-8-12-44(13-9-27(26)39-33)34(46)29-19-37-31(20-36-29)43-11-5-10-42(4-2)14-15-43/h6-7,16-20,45H,3-5,8-15H2,1-2H3,(H,38,39)(H,40,41).
What are the key properties of [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone?
[5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone has a molecular weight of 623.74 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethyl-1,4-diazepan-1-yl)pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-6-yl]methanone is sourced from PubChem (CID 163257133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).