4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol

C30H32FN7O — CID 91754540

IUPAC4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2ncc(Cc3ccc4c(n3)NCC=C4)cc2[nH]1
InChIInChI=1S/C30H32FN7O/c1-2-17-13-26(39)23(31)14-22(17)19-6-8-21-24(12-19)37-38-27(21)30-35-25-11-16(15-33-29(25)36-30)10-20-7-5-18-4-3-9-32-28(18)34-20/h3-5,7,11,13-15,19,21,24,27,37-39H,2,6,8-10,12H2,1H3,(H,32,34)(H,33,35,36)
InChIKeyFSHXZCYCVCAIPR-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.89
Rot. Bonds5

About 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol

4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol (PubChem CID 91754540) has the molecular formula C30H32FN7O and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol.

Molecular Properties

Compound Name4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
PubChem CID91754540
Molecular FormulaC30H32FN7O
Molecular Weight525.63 g/mol
Exact Mass525.27
IUPAC Name4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2ncc(Cc3ccc4c(n3)NCC=C4)cc2[nH]1
InChIInChI=1S/C30H32FN7O/c1-2-17-13-26(39)23(31)14-22(17)19-6-8-21-24(12-19)37-38-27(21)30-35-25-11-16(15-33-29(25)36-30)10-20-7-5-18-4-3-9-32-28(18)34-20/h3-5,7,11,13-15,19,21,24,27,37-39H,2,6,8-10,12H2,1H3,(H,32,34)(H,33,35,36)
InChIKeyFSHXZCYCVCAIPR-UHFFFAOYSA-N
XLogP4.89
TPSA110.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
The IUPAC name of 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol (CID 91754540) is 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol.
What is the SMILES notation for 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
The canonical SMILES for 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2ncc(Cc3ccc4c(n3)NCC=C4)cc2[nH]1.
What is the InChIKey of 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
The InChIKey is FSHXZCYCVCAIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-2-17-13-26(39)23(31)14-22(17)19-6-8-21-24(12-19)37-38-27(21)30-35-25-11-16(15-33-29(25)36-30)10-20-7-5-18-4-3-9-32-28(18)34-20/h3-5,7,11,13-15,19,21,24,27,37-39H,2,6,8-10,12H2,1H3,(H,32,34)(H,33,35,36).
What are the key properties of 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol?
4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol has a molecular weight of 525.63 g/mol, XLogP of 4.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(7,8-dihydro-1,8-naphthyridin-2-ylmethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol is sourced from PubChem (CID 91754540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).