1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one

C33H34FN9O3 — CID 137239878

IUPAC1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N(C)CCN5CCCC5=O)cn3)CC4)n[nH]c2c1
InChIInChI=1S/C33H34FN9O3/c1-3-19-14-28(44)23(34)15-22(19)20-6-7-21-25(13-20)39-40-31(21)32-37-24-8-10-43(18-27(24)38-32)33(46)26-16-36-29(17-35-26)41(2)11-12-42-9-4-5-30(42)45/h6-7,13-17,44H,3-5,8-12,18H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyPKVXSOPMCLMKIV-UHFFFAOYSA-N
MW623.69 g/mol
LogP4.07
Rot. Bonds8

About 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one

1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one (PubChem CID 137239878) has the molecular formula C33H34FN9O3 and a molecular weight of 623.69 g/mol. Its IUPAC name is 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one
PubChem CID137239878
Molecular FormulaC33H34FN9O3
Molecular Weight623.69 g/mol
Exact Mass623.28
IUPAC Name1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N(C)CCN5CCCC5=O)cn3)CC4)n[nH]c2c1
InChIInChI=1S/C33H34FN9O3/c1-3-19-14-28(44)23(34)15-22(19)20-6-7-21-25(13-20)39-40-31(21)32-37-24-8-10-43(18-27(24)38-32)33(46)26-16-36-29(17-35-26)41(2)11-12-42-9-4-5-30(42)45/h6-7,13-17,44H,3-5,8-12,18H2,1-2H3,(H,37,38)(H,39,40)
InChIKeyPKVXSOPMCLMKIV-UHFFFAOYSA-N
XLogP4.07
TPSA147.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.69
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one (CID 137239878) is 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N(C)CCN5CCCC5=O)cn3)CC4)n[nH]c2c1.
What is the InChIKey of 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one?
The InChIKey is PKVXSOPMCLMKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O3/c1-3-19-14-28(44)23(34)15-22(19)20-6-7-21-25(13-20)39-40-31(21)32-37-24-8-10-43(18-27(24)38-32)33(46)26-16-36-29(17-35-26)41(2)11-12-42-9-4-5-30(42)45/h6-7,13-17,44H,3-5,8-12,18H2,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one?
1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one has a molecular weight of 623.69 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]pyrazin-2-yl]-methylamino]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 137239878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).