3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

C25H26FN5O3 — CID 166552340

IUPAC3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=C[C@H](CO)N(CCO)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C25H26FN5O3/c1-2-14-10-17(34)3-4-18(14)19-5-6-20-23(22(19)26)29-30-24(20)25-27-11-21(28-25)15-9-16(13-33)31(12-15)7-8-32/h3-6,9-11,16,32-34H,2,7-8,12-13H2,1H3,(H,27,28)(H,29,30)/t16-/m1/s1
InChIKeyRJDFDQUOHLDMGJ-MRXNPFEDSA-N
MW463.51 g/mol
LogP3.08
Rot. Bonds7

About 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (PubChem CID 166552340) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
PubChem CID166552340
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=C[C@H](CO)N(CCO)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C25H26FN5O3/c1-2-14-10-17(34)3-4-18(14)19-5-6-20-23(22(19)26)29-30-24(20)25-27-11-21(28-25)15-9-16(13-33)31(12-15)7-8-32/h3-6,9-11,16,32-34H,2,7-8,12-13H2,1H3,(H,27,28)(H,29,30)/t16-/m1/s1
InChIKeyRJDFDQUOHLDMGJ-MRXNPFEDSA-N
XLogP3.08
TPSA121.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (CID 166552340) is 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.
What is the SMILES notation for 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The canonical SMILES for 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=C[C@H](CO)N(CCO)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The InChIKey is RJDFDQUOHLDMGJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-2-14-10-17(34)3-4-18(14)19-5-6-20-23(22(19)26)29-30-24(20)25-27-11-21(28-25)15-9-16(13-33)31(12-15)7-8-32/h3-6,9-11,16,32-34H,2,7-8,12-13H2,1H3,(H,27,28)(H,29,30)/t16-/m1/s1.
What are the key properties of 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol has a molecular weight of 463.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[7-fluoro-3-[5-[(5R)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is sourced from PubChem (CID 166552340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).