5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol

C32H34FN7O — CID 91754539

IUPAC5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2ncc(Cc3ccc(N4C=CC=CC4)nc3)cc2[nH]1
InChIInChI=1S/C32H34FN7O/c1-2-21-15-28(41)25(33)16-24(21)22-7-8-23-26(14-22)38-39-30(23)32-36-27-13-20(18-35-31(27)37-32)12-19-6-9-29(34-17-19)40-10-4-3-5-11-40/h3-6,9-10,13,15-18,22-23,26,30,38-39,41H,2,7-8,11-12,14H2,1H3,(H,35,36,37)
InChIKeyFISCCFKATGNSQW-UHFFFAOYSA-N
MW551.67 g/mol
LogP5.34
Rot. Bonds6

About 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol (PubChem CID 91754539) has the molecular formula C32H34FN7O and a molecular weight of 551.67 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
PubChem CID91754539
Molecular FormulaC32H34FN7O
Molecular Weight551.67 g/mol
Exact Mass551.28
IUPAC Name5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2ncc(Cc3ccc(N4C=CC=CC4)nc3)cc2[nH]1
InChIInChI=1S/C32H34FN7O/c1-2-21-15-28(41)25(33)16-24(21)22-7-8-23-26(14-22)38-39-30(23)32-36-27-13-20(18-35-31(27)37-32)12-19-6-9-29(34-17-19)40-10-4-3-5-11-40/h3-6,9-10,13,15-18,22-23,26,30,38-39,41H,2,7-8,11-12,14H2,1H3,(H,35,36,37)
InChIKeyFISCCFKATGNSQW-UHFFFAOYSA-N
XLogP5.34
TPSA101.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-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-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol (CID 91754539) is 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2ncc(Cc3ccc(N4C=CC=CC4)nc3)cc2[nH]1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The InChIKey is FISCCFKATGNSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O/c1-2-21-15-28(41)25(33)16-24(21)22-7-8-23-26(14-22)38-39-30(23)32-36-27-13-20(18-35-31(27)37-32)12-19-6-9-29(34-17-19)40-10-4-3-5-11-40/h3-6,9-10,13,15-18,22-23,26,30,38-39,41H,2,7-8,11-12,14H2,1H3,(H,35,36,37).
What are the key properties of 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol has a molecular weight of 551.67 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[6-[[6-(2H-pyridin-1-yl)-3-pyridinyl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol is sourced from PubChem (CID 91754539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).