4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide

C26H29FN6O2 — CID 166552420

IUPAC4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCNC4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C22H20FN5O.C4H9NO/c1-2-12-9-14(29)3-4-15(12)16-5-6-17-20(19(16)23)27-28-21(17)22-25-11-18(26-22)13-7-8-24-10-13;1-4(6)5(2)3/h3-7,9,11,24,29H,2,8,10H2,1H3,(H,25,26)(H,27,28);1-3H3
InChIKeyHOCUVSURWBZLNO-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.11
Rot. Bonds4

About 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide

4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide (PubChem CID 166552420) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide.

Molecular Properties

Compound Name4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide
PubChem CID166552420
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCNC4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C22H20FN5O.C4H9NO/c1-2-12-9-14(29)3-4-15(12)16-5-6-17-20(19(16)23)27-28-21(17)22-25-11-18(26-22)13-7-8-24-10-13;1-4(6)5(2)3/h3-7,9,11,24,29H,2,8,10H2,1H3,(H,25,26)(H,27,28);1-3H3
InChIKeyHOCUVSURWBZLNO-UHFFFAOYSA-N
XLogP4.11
TPSA109.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-difluoroethyl)-4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]phenol
CID 171053764
3-ethyl-4-[3-[5-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]phenol
CID 166552459
methyl (2R)-4-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 166552262
3-ethyl-4-[7-fluoro-3-[5-[(2S)-1-(2-hydroxyethyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
CID 166552366
4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol
CID 166552186
2-amino-1-[4-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 166552383
2-[2-(dimethylamino)ethoxy]-1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]ethanone
CID 171053728
3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
CID 166552364
1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone
CID 171053729
3-ethyl-4-[7-fluoro-3-[5-[1-(3-hydroxypropyl)-2-methyl-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
CID 166552402
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
N-[2-[4-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]methanesulfonamide
CID 167277819

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide?
The IUPAC name of 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide (CID 166552420) is 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide.
What is the SMILES notation for 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide?
The canonical SMILES for 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide is CC(=O)N(C)C.CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCNC4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide?
The InChIKey is HOCUVSURWBZLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O.C4H9NO/c1-2-12-9-14(29)3-4-15(12)16-5-6-17-20(19(16)23)27-28-21(17)22-25-11-18(26-22)13-7-8-24-10-13;1-4(6)5(2)3/h3-7,9,11,24,29H,2,8,10H2,1H3,(H,25,26)(H,27,28);1-3H3.
What are the key properties of 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide?
4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide has a molecular weight of 476.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol;N,N-dimethylacetamide is sourced from PubChem (CID 166552420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).