N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

C31H26F4N4O4 — CID 53385263

IUPACN-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2N(C)c2cccnc2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25FN4O2.C2HF3O2/c1-34(22-6-5-13-31-18-22)27-11-10-21(16-24(27)19-9-12-28(36-2)25(30)14-19)33-29(35)15-20-17-32-26-8-4-3-7-23(20)26;3-2(4,5)1(6)7/h3-14,16-18,32H,15H2,1-2H3,(H,33,35);(H,6,7)
InChIKeyWJZVNAZYTNJSHO-UHFFFAOYSA-N
MW594.57 g/mol
LogP6.96
Rot. Bonds7

About N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid

N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 53385263) has the molecular formula C31H26F4N4O4 and a molecular weight of 594.57 g/mol. Its IUPAC name is N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID53385263
Molecular FormulaC31H26F4N4O4
Molecular Weight594.57 g/mol
Exact Mass594.19
IUPAC NameN-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2N(C)c2cccnc2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H25FN4O2.C2HF3O2/c1-34(22-6-5-13-31-18-22)27-11-10-21(16-24(27)19-9-12-28(36-2)25(30)14-19)33-29(35)15-20-17-32-26-8-4-3-7-23(20)26;3-2(4,5)1(6)7/h3-14,16-18,32H,15H2,1-2H3,(H,33,35);(H,6,7)
InChIKeyWJZVNAZYTNJSHO-UHFFFAOYSA-N
XLogP6.96
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
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2-(1H-indol-3-yl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]acetamide
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3-(1H-indol-3-yl)-4-[2-methoxy-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]pyrrole-2,5-dione
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2-(1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
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1-[1-(4-Fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indol-2-YL]-3-(4-methoxyphenyl)propan-1-one
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N-[1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-methoxyphenyl)acetamide
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(2S,5S,8R)-5-(cyclohexa-1,3-dien-1-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 44342903
trans-(2S,5S)-5-benzyl-2-(1H-indol-3-ylmethyl)-8-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 44353078
N-(cyclohexylmethyl)-3-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidin-4-yl]-1H-indol-5-amine;2,2,2-trifluoroacetic acid
CID 44535163

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid (CID 53385263) is N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2N(C)c2cccnc2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WJZVNAZYTNJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2.C2HF3O2/c1-34(22-6-5-13-31-18-22)27-11-10-21(16-24(27)19-9-12-28(36-2)25(30)14-19)33-29(35)15-20-17-32-26-8-4-3-7-23(20)26;3-2(4,5)1(6)7/h3-14,16-18,32H,15H2,1-2H3,(H,33,35);(H,6,7).
What are the key properties of N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.57 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53385263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).