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

C28H20F2N6O2 — CID 91810295

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cn[nH]c4)cccc3[nH]2)c1N
InChIInChI=1S/C28H20F2N6O2/c1-15-10-17(38-25-7-3-5-21(29)26(25)30)8-9-24(15)36-28(31)20(14-34-36)27(37)23-11-19-18(16-12-32-33-13-16)4-2-6-22(19)35-23/h2-14,35H,31H2,1H3,(H,32,33)
InChIKeyGTHMJPSFOVOCIS-UHFFFAOYSA-N
MW510.50 g/mol
LogP5.94
Rot. Bonds6

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

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone (PubChem CID 91810295) has the molecular formula C28H20F2N6O2 and a molecular weight of 510.50 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone
PubChem CID91810295
Molecular FormulaC28H20F2N6O2
Molecular Weight510.50 g/mol
Exact Mass510.16
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cn[nH]c4)cccc3[nH]2)c1N
InChIInChI=1S/C28H20F2N6O2/c1-15-10-17(38-25-7-3-5-21(29)26(25)30)8-9-24(15)36-28(31)20(14-34-36)27(37)23-11-19-18(16-12-32-33-13-16)4-2-6-22(19)35-23/h2-14,35H,31H2,1H3,(H,32,33)
InChIKeyGTHMJPSFOVOCIS-UHFFFAOYSA-N
XLogP5.94
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone (CID 91810295) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-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]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cn[nH]c4)cccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone?
The InChIKey is GTHMJPSFOVOCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6O2/c1-15-10-17(38-25-7-3-5-21(29)26(25)30)8-9-24(15)36-28(31)20(14-34-36)27(37)23-11-19-18(16-12-32-33-13-16)4-2-6-22(19)35-23/h2-14,35H,31H2,1H3,(H,32,33).
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone has a molecular weight of 510.50 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 91810295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).