5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol

C32H36FN9O — CID 163257147

IUPAC5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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(Cc3cncc(N5CCCN(C)CC5)n3)CC4)n[nH]c2c1
InChIInChI=1S/C32H36FN9O/c1-3-20-14-29(43)25(33)15-24(20)21-5-6-23-27(13-21)38-39-31(23)32-36-26-7-10-41(19-28(26)37-32)18-22-16-34-17-30(35-22)42-9-4-8-40(2)11-12-42/h5-6,13-17,43H,3-4,7-12,18-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyKIBLNWFIBPCBMM-UHFFFAOYSA-N
MW581.70 g/mol
LogP4.52
Rot. Bonds6

About 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (PubChem CID 163257147) has the molecular formula C32H36FN9O and a molecular weight of 581.70 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
PubChem CID163257147
Molecular FormulaC32H36FN9O
Molecular Weight581.70 g/mol
Exact Mass581.30
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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(Cc3cncc(N5CCCN(C)CC5)n3)CC4)n[nH]c2c1
InChIInChI=1S/C32H36FN9O/c1-3-20-14-29(43)25(33)15-24(20)21-5-6-23-27(13-21)38-39-31(23)32-36-26-7-10-41(19-28(26)37-32)18-22-16-34-17-30(35-22)42-9-4-8-40(2)11-12-42/h5-6,13-17,43H,3-4,7-12,18-19H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyKIBLNWFIBPCBMM-UHFFFAOYSA-N
XLogP4.52
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (CID 163257147) is 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-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(Cc3cncc(N5CCCN(C)CC5)n3)CC4)n[nH]c2c1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The InChIKey is KIBLNWFIBPCBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN9O/c1-3-20-14-29(43)25(33)15-24(20)21-5-6-23-27(13-21)38-39-31(23)32-36-26-7-10-41(19-28(26)37-32)18-22-16-34-17-30(35-22)42-9-4-8-40(2)11-12-42/h5-6,13-17,43H,3-4,7-12,18-19H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol has a molecular weight of 581.70 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-[[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is sourced from PubChem (CID 163257147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).