3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile

C33H23F2N5O2 — CID 118141477

IUPAC3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4cccc(C#N)c4)cccc3[nH]2)c1N
InChIInChI=1S/C33H23F2N5O2/c1-19-13-23(42-30-10-4-8-26(34)31(30)35)11-12-29(19)40-33(37)25(18-38-40)32(41)28-16-24-22(7-3-9-27(24)39-28)15-20-5-2-6-21(14-20)17-36/h2-14,16,18,39H,15,37H2,1H3
InChIKeyVFAHEARSTFKMQJ-UHFFFAOYSA-N
MW559.58 g/mol
LogP7.01
Rot. Bonds7

About 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile

3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile (PubChem CID 118141477) has the molecular formula C33H23F2N5O2 and a molecular weight of 559.58 g/mol. Its IUPAC name is 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile
PubChem CID118141477
Molecular FormulaC33H23F2N5O2
Molecular Weight559.58 g/mol
Exact Mass559.18
IUPAC Name3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4cccc(C#N)c4)cccc3[nH]2)c1N
InChIInChI=1S/C33H23F2N5O2/c1-19-13-23(42-30-10-4-8-26(34)31(30)35)11-12-29(19)40-33(37)25(18-38-40)32(41)28-16-24-22(7-3-9-27(24)39-28)15-20-5-2-6-21(14-20)17-36/h2-14,16,18,39H,15,37H2,1H3
InChIKeyVFAHEARSTFKMQJ-UHFFFAOYSA-N
XLogP7.01
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1H-pyrazol-4-yl}-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]-methanone
CID 91810295
[5-Amino-1-(3-fluoro-4-phenoxy-phenyl)-1H-pyrazol-4-yl]-(1H-indol-2-yl)-methanone
CID 118138211
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1H-pyrazol-4-yl}-(1H-indol-2-yl)-methanone
CID 118138226
{5-Amino-1-[4-(3,4-difluoro-phenoxy)-phenyl]-1H-pyrazol-4-yl}-(1H-indol-2-yl)-methanone
CID 118138245
[5-Amino-1-(2-fluoro-4-phenoxy-phenyl)-1h-pyrazol-4-yl]-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138273
{5-Amino-1-[4-(2-fluoro-phenoxy)-2-methyl-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138283
2-{5-Amino-1-[2-chloro-4-(3-cyano-2-fluoro-phenoxy)-phenyl]-1h-pyrazole-4-carbonyl}-1h-indole-5-carboxylic acid
CID 118138317
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2,6-dimethyl-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138358
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138364
{2-[5-Amino-1-(5-fluoro-2-methyl-4-phenoxy-phenyl)-1h-pyrazole-4-carbonyl]-1h-indol-5-yl}-morpholin-4-yl-methanone
CID 118138368
2-{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1h-pyrazole-4-carbonyl}-1h-indole 5-carboxylic acid
CID 118138377
[5-Amino-1-(3-fluoro-4-phenoxy-phenyl)-1h-pyrazol-4-yl]-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138388

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile (CID 118141477) is 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(Cc4cccc(C#N)c4)cccc3[nH]2)c1N.
What is the InChIKey of 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile?
The InChIKey is VFAHEARSTFKMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N5O2/c1-19-13-23(42-30-10-4-8-26(34)31(30)35)11-12-29(19)40-33(37)25(18-38-40)32(41)28-16-24-22(7-3-9-27(24)39-28)15-20-5-2-6-21(14-20)17-36/h2-14,16,18,39H,15,37H2,1H3.
What are the key properties of 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile?
3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile has a molecular weight of 559.58 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 118141477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).