[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

C33H36FN9O2 — CID 163257128

About [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

[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 (PubChem CID 163257128) has the molecular formula C33H36FN9O2 and a molecular weight of 609.71 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 163257128
• Molecular Formula: C33H36FN9O2
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.30
• IUPAC Name: [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
• SMILES: CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N5CCN(C)C[C@H](C)C5)cn3)CC4)n[nH]c2c1
• InChI: InChI=1S/C33H36FN9O2/c1-4-20-12-29(44)24(34)13-23(20)21-5-6-22-26(11-21)39-40-31(22)32-37-25-7-8-43(18-28(25)38-32)33(45)27-14-36-30(15-35-27)42-10-9-41(3)16-19(2)17-42/h5-6,11-15,19,44H,4,7-10,16-18H2,1-3H3,(H,37,38)(H,39,40)/t19-/m0/s1
• InChIKey: JQMGEZORWHAUDS-IBGZPJMESA-N
• XLogP: 4.40
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N5CCN(C)C[C@H](C)C5)cn3)CC4)n[nH]c2c1.

What is the InChIKey of [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?

The InChIKey is JQMGEZORWHAUDS-IBGZPJMESA-N. The full InChI is InChI=1S/C33H36FN9O2/c1-4-20-12-29(44)24(34)13-23(20)21-5-6-22-26(11-21)39-40-31(22)32-37-25-7-8-43(18-28(25)38-32)33(45)27-14-36-30(15-35-27)42-10-9-41(3)16-19(2)17-42/h5-6,11-15,19,44H,4,7-10,16-18H2,1-3H3,(H,37,38)(H,39,40)/t19-/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 609.71 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 163257128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).