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

C25H18F2N4O2 — CID 118138226

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3ccccc3[nH]2)c1N
InChIInChI=1S/C25H18F2N4O2/c1-14-11-16(33-22-8-4-6-18(26)23(22)27)9-10-21(14)31-25(28)17(13-29-31)24(32)20-12-15-5-2-3-7-19(15)30-20/h2-13,30H,28H2,1H3
InChIKeyHIEFXXGMWQSWPF-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.55
Rot. Bonds5

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

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone (PubChem CID 118138226) has the molecular formula C25H18F2N4O2 and a molecular weight of 444.44 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone
PubChem CID118138226
Molecular FormulaC25H18F2N4O2
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3ccccc3[nH]2)c1N
InChIInChI=1S/C25H18F2N4O2/c1-14-11-16(33-22-8-4-6-18(26)23(22)27)9-10-21(14)31-25(28)17(13-29-31)24(32)20-12-15-5-2-3-7-19(15)30-20/h2-13,30H,28H2,1H3
InChIKeyHIEFXXGMWQSWPF-UHFFFAOYSA-N
XLogP5.55
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.55
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]-(1H-indol-2-yl)methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone (CID 118138226) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3ccccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone?
The InChIKey is HIEFXXGMWQSWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O2/c1-14-11-16(33-22-8-4-6-18(26)23(22)27)9-10-21(14)31-25(28)17(13-29-31)24(32)20-12-15-5-2-3-7-19(15)30-20/h2-13,30H,28H2,1H3.
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(1H-indol-2-yl)methanone has a molecular weight of 444.44 g/mol, XLogP of 5.55, 5 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]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 118138226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).