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

C32H24F2N4O2 — CID 118141506

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4ccccc4)cccc3[nH]2)c1N
InChIInChI=1S/C32H24F2N4O2/c1-19-15-22(40-29-12-6-10-25(33)30(29)34)13-14-28(19)38-32(35)24(18-36-38)31(39)27-17-23-21(9-5-11-26(23)37-27)16-20-7-3-2-4-8-20/h2-15,17-18,37H,16,35H2,1H3
InChIKeyWGLCBKNWEGTCCD-UHFFFAOYSA-N
MW534.57 g/mol
LogP7.14
Rot. Bonds7

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

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone (PubChem CID 118141506) has the molecular formula C32H24F2N4O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone
PubChem CID118141506
Molecular FormulaC32H24F2N4O2
Molecular Weight534.57 g/mol
Exact Mass534.19
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4ccccc4)cccc3[nH]2)c1N
InChIInChI=1S/C32H24F2N4O2/c1-19-15-22(40-29-12-6-10-25(33)30(29)34)13-14-28(19)38-32(35)24(18-36-38)31(39)27-17-23-21(9-5-11-26(23)37-27)16-20-7-3-2-4-8-20/h2-15,17-18,37H,16,35H2,1H3
InChIKeyWGLCBKNWEGTCCD-UHFFFAOYSA-N
XLogP7.14
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 57.14
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-benzyl-1H-indol-2-yl)methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone (CID 118141506) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4ccccc4)cccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone?
The InChIKey is WGLCBKNWEGTCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O2/c1-19-15-22(40-29-12-6-10-25(33)30(29)34)13-14-28(19)38-32(35)24(18-36-38)31(39)27-17-23-21(9-5-11-26(23)37-27)16-20-7-3-2-4-8-20/h2-15,17-18,37H,16,35H2,1H3.
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-benzyl-1H-indol-2-yl)methanone has a molecular weight of 534.57 g/mol, XLogP of 7.14, 7 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-benzyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 118141506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).