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

C22H18F3N5O — CID 171053764

IUPAC3-(1,1-difluoroethyl)-4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]phenol
SMILESCC(F)(F)c1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCNC4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C22H18F3N5O/c1-22(24,25)16-8-12(31)2-3-13(16)14-4-5-15-19(18(14)23)29-30-20(15)21-27-10-17(28-21)11-6-7-26-9-11/h2-6,8,10,26,31H,7,9H2,1H3,(H,27,28)(H,29,30)
InChIKeyBKLQBXSZMHGIQX-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.56
Rot. Bonds4

About 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

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 (PubChem CID 171053764) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]phenol
PubChem CID171053764
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name3-(1,1-difluoroethyl)-4-[3-[5-(2,5-dihydro-1H-pyrrol-3-yl)-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]phenol
SMILESCC(F)(F)c1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCNC4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C22H18F3N5O/c1-22(24,25)16-8-12(31)2-3-13(16)14-4-5-15-19(18(14)23)29-30-20(15)21-27-10-17(28-21)11-6-7-26-9-11/h2-6,8,10,26,31H,7,9H2,1H3,(H,27,28)(H,29,30)
InChIKeyBKLQBXSZMHGIQX-UHFFFAOYSA-N
XLogP4.56
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)c1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCNC4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 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?
The InChIKey is BKLQBXSZMHGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-22(24,25)16-8-12(31)2-3-13(16)14-4-5-15-19(18(14)23)29-30-20(15)21-27-10-17(28-21)11-6-7-26-9-11/h2-6,8,10,26,31H,7,9H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 425.41 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).