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

C27H29FN6O2 — CID 166552265

IUPAC3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C[C@@H]5COCCN5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C27H29FN6O2/c1-2-16-11-19(35)3-4-20(16)21-5-6-22-25(24(21)28)32-33-26(22)27-30-12-23(31-27)17-7-9-34(13-17)14-18-15-36-10-8-29-18/h3-7,11-12,18,29,35H,2,8-10,13-15H2,1H3,(H,30,31)(H,32,33)/t18-/m1/s1
InChIKeyJMTWFARQNJVHIR-GOSISDBHSA-N
MW488.57 g/mol
LogP3.71
Rot. Bonds6

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

3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (PubChem CID 166552265) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
PubChem CID166552265
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C[C@@H]5COCCN5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C27H29FN6O2/c1-2-16-11-19(35)3-4-20(16)21-5-6-22-25(24(21)28)32-33-26(22)27-30-12-23(31-27)17-7-9-34(13-17)14-18-15-36-10-8-29-18/h3-7,11-12,18,29,35H,2,8-10,13-15H2,1H3,(H,30,31)(H,32,33)/t18-/m1/s1
InChIKeyJMTWFARQNJVHIR-GOSISDBHSA-N
XLogP3.71
TPSA102.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-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-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (CID 166552265) is 3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-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-[1-[[(3R)-morpholin-3-yl]methyl]-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-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C[C@@H]5COCCN5)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The InChIKey is JMTWFARQNJVHIR-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-2-16-11-19(35)3-4-20(16)21-5-6-22-25(24(21)28)32-33-26(22)27-30-12-23(31-27)17-7-9-34(13-17)14-18-15-36-10-8-29-18/h3-7,11-12,18,29,35H,2,8-10,13-15H2,1H3,(H,30,31)(H,32,33)/t18-/m1/s1.
What are the key properties of 3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol has a molecular weight of 488.57 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[7-fluoro-3-[5-[1-[[(3R)-morpholin-3-yl]methyl]-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is sourced from PubChem (CID 166552265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).