N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H20F4N6O2 — CID 118408653

IUPACN-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4cccc(CC(N)=O)c4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H20F4N6O2/c1-36-11-10-22(34-36)18-13-19(21(28)14-20(18)27(29,30)31)26(39)33-25-17-9-5-6-15(12-23(32)38)24(17)35-37(25)16-7-3-2-4-8-16/h2-11,13-14H,12H2,1H3,(H2,32,38)(H,33,39)
InChIKeyMQCLUYCTZKIQAF-UHFFFAOYSA-N
MW536.49 g/mol
LogP4.86
Rot. Bonds6

About N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118408653) has the molecular formula C27H20F4N6O2 and a molecular weight of 536.49 g/mol. Its IUPAC name is N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118408653
Molecular FormulaC27H20F4N6O2
Molecular Weight536.49 g/mol
Exact Mass536.16
IUPAC NameN-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4cccc(CC(N)=O)c4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H20F4N6O2/c1-36-11-10-22(34-36)18-13-19(21(28)14-20(18)27(29,30)31)26(39)33-25-17-9-5-6-15(12-23(32)38)24(17)35-37(25)16-7-3-2-4-8-16/h2-11,13-14H,12H2,1H3,(H2,32,38)(H,33,39)
InChIKeyMQCLUYCTZKIQAF-UHFFFAOYSA-N
XLogP4.86
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118408653) is N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c4cccc(CC(N)=O)c4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is MQCLUYCTZKIQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c1-36-11-10-22(34-36)18-13-19(21(28)14-20(18)27(29,30)31)26(39)33-25-17-9-5-6-15(12-23(32)38)24(17)35-37(25)16-7-3-2-4-8-16/h2-11,13-14H,12H2,1H3,(H2,32,38)(H,33,39).
What are the key properties of N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 536.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-amino-2-oxoethyl)-2-phenylindazol-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).