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

C29H20F2N4O2S — CID 118141483

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4ccsc4)cccc3[nH]2)c1N
InChIInChI=1S/C29H20F2N4O2S/c1-16-12-18(37-26-7-3-5-22(30)27(26)31)8-9-25(16)35-29(32)21(14-33-35)28(36)24-13-20-19(17-10-11-38-15-17)4-2-6-23(20)34-24/h2-15,34H,32H2,1H3
InChIKeyVQARORKCOGEDGE-UHFFFAOYSA-N
MW526.57 g/mol
LogP7.27
Rot. Bonds6

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

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone (PubChem CID 118141483) has the molecular formula C29H20F2N4O2S and a molecular weight of 526.57 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone
PubChem CID118141483
Molecular FormulaC29H20F2N4O2S
Molecular Weight526.57 g/mol
Exact Mass526.13
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4ccsc4)cccc3[nH]2)c1N
InChIInChI=1S/C29H20F2N4O2S/c1-16-12-18(37-26-7-3-5-22(30)27(26)31)8-9-25(16)35-29(32)21(14-33-35)28(36)24-13-20-19(17-10-11-38-15-17)4-2-6-23(20)34-24/h2-15,34H,32H2,1H3
InChIKeyVQARORKCOGEDGE-UHFFFAOYSA-N
XLogP7.27
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 57.27
H-Bond Donors ≤ 52
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-thiophen-3-yl-1H-indol-2-yl)methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone (CID 118141483) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-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-thiophen-3-yl-1H-indol-2-yl)methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4ccsc4)cccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone?
The InChIKey is VQARORKCOGEDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O2S/c1-16-12-18(37-26-7-3-5-22(30)27(26)31)8-9-25(16)35-29(32)21(14-33-35)28(36)24-13-20-19(17-10-11-38-15-17)4-2-6-23(20)34-24/h2-15,34H,32H2,1H3.
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-thiophen-3-yl-1H-indol-2-yl)methanone has a molecular weight of 526.57 g/mol, XLogP of 7.27, 6 rotatable bonds, 2 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-thiophen-3-yl-1H-indol-2-yl)methanone is sourced from PubChem (CID 118141483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).