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

C32H21F2N5O2 — CID 118141516

IUPAC3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cccc(C#N)c4)cccc3[nH]2)c1N
InChIInChI=1S/C32H21F2N5O2/c1-18-13-21(41-29-10-4-8-25(33)30(29)34)11-12-28(18)39-32(36)24(17-37-39)31(40)27-15-23-22(7-3-9-26(23)38-27)20-6-2-5-19(14-20)16-35/h2-15,17,38H,36H2,1H3
InChIKeyNAWHEYDAFLUHAV-UHFFFAOYSA-N
MW545.55 g/mol
LogP7.08
Rot. Bonds6

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

3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile (PubChem CID 118141516) has the molecular formula C32H21F2N5O2 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile
PubChem CID118141516
Molecular FormulaC32H21F2N5O2
Molecular Weight545.55 g/mol
Exact Mass545.17
IUPAC Name3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cccc(C#N)c4)cccc3[nH]2)c1N
InChIInChI=1S/C32H21F2N5O2/c1-18-13-21(41-29-10-4-8-25(33)30(29)34)11-12-28(18)39-32(36)24(17-37-39)31(40)27-15-23-22(7-3-9-26(23)38-27)20-6-2-5-19(14-20)16-35/h2-15,17,38H,36H2,1H3
InChIKeyNAWHEYDAFLUHAV-UHFFFAOYSA-N
XLogP7.08
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]benzonitrile?
The IUPAC name of 3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile (CID 118141516) is 3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]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]benzonitrile?
The canonical SMILES for 3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cccc(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]benzonitrile?
The InChIKey is NAWHEYDAFLUHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F2N5O2/c1-18-13-21(41-29-10-4-8-25(33)30(29)34)11-12-28(18)39-32(36)24(17-37-39)31(40)27-15-23-22(7-3-9-26(23)38-27)20-6-2-5-19(14-20)16-35/h2-15,17,38H,36H2,1H3.
What are the key properties of 3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile?
3-[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-4-yl]benzonitrile has a molecular weight of 545.55 g/mol, XLogP of 7.08, 6 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]benzonitrile is sourced from PubChem (CID 118141516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).