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

C31H34FN9O3S — CID 167008646

IUPAC5-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
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(S(=O)(=O)c3cnc(N5CCCN(C)CC5)cn3)CC4)n[nH]c2c1
InChIInChI=1S/C31H34FN9O3S/c1-3-19-14-27(42)23(32)15-22(19)20-5-6-21-25(13-20)37-38-30(21)31-35-24-7-10-41(18-26(24)36-31)45(43,44)29-17-33-28(16-34-29)40-9-4-8-39(2)11-12-40/h5-6,13-17,42H,3-4,7-12,18H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyWBDDVQGOWFAHTP-UHFFFAOYSA-N
MW631.74 g/mol
LogP3.71
Rot. Bonds6

About 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

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 (PubChem CID 167008646) has the molecular formula C31H34FN9O3S and a molecular weight of 631.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167008646
Molecular FormulaC31H34FN9O3S
Molecular Weight631.74 g/mol
Exact Mass631.25
IUPAC Name5-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
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(S(=O)(=O)c3cnc(N5CCCN(C)CC5)cn3)CC4)n[nH]c2c1
InChIInChI=1S/C31H34FN9O3S/c1-3-19-14-27(42)23(32)15-22(19)20-5-6-21-25(13-20)37-38-30(21)31-35-24-7-10-41(18-26(24)36-31)45(43,44)29-17-33-28(16-34-29)40-9-4-8-39(2)11-12-40/h5-6,13-17,42H,3-4,7-12,18H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyWBDDVQGOWFAHTP-UHFFFAOYSA-N
XLogP3.71
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.74
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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

[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
[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-[(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
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-(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
N-[2-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]sulfonylamino]ethyl]formamide
CID 146357214
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
5-ethyl-2-fluoro-4-[3-[5-[2-(2,3,3,4-tetramethylpyrrolidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 137243681
(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
[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
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(S(=O)(=O)c3cnc(N5CCCN(C)CC5)cn3)CC4)n[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is WBDDVQGOWFAHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN9O3S/c1-3-19-14-27(42)23(32)15-22(19)20-5-6-21-25(13-20)37-38-30(21)31-35-24-7-10-41(18-26(24)36-31)45(43,44)29-17-33-28(16-34-29)40-9-4-8-39(2)11-12-40/h5-6,13-17,42H,3-4,7-12,18H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 631.74 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167008646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).