[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone

C31H22F2N4O2 — CID 118141500

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4ccccc4)cccc3[nH]2)c1N
InChIInChI=1S/C31H22F2N4O2/c1-18-15-20(39-28-12-6-10-24(32)29(28)33)13-14-27(18)37-31(34)23(17-35-37)30(38)26-16-22-21(9-5-11-25(22)36-26)19-7-3-2-4-8-19/h2-17,36H,34H2,1H3
InChIKeyMUPLJZFONZJFBJ-UHFFFAOYSA-N
MW520.54 g/mol
LogP7.21
Rot. Bonds6

About [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone (PubChem CID 118141500) has the molecular formula C31H22F2N4O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone
PubChem CID118141500
Molecular FormulaC31H22F2N4O2
Molecular Weight520.54 g/mol
Exact Mass520.17
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4ccccc4)cccc3[nH]2)c1N
InChIInChI=1S/C31H22F2N4O2/c1-18-15-20(39-28-12-6-10-24(32)29(28)33)13-14-27(18)37-31(34)23(17-35-37)30(38)26-16-22-21(9-5-11-25(22)36-26)19-7-3-2-4-8-19/h2-17,36H,34H2,1H3
InChIKeyMUPLJZFONZJFBJ-UHFFFAOYSA-N
XLogP7.21
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone (CID 118141500) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4ccccc4)cccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone?
The InChIKey is MUPLJZFONZJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2/c1-18-15-20(39-28-12-6-10-24(32)29(28)33)13-14-27(18)37-31(34)23(17-35-37)30(38)26-16-22-21(9-5-11-25(22)36-26)19-7-3-2-4-8-19/h2-17,36H,34H2,1H3.
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone has a molecular weight of 520.54 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-phenyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 118141500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).