1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C26H30F3N5O3 — CID 52936221

IUPAC1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCNCCn1cc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O.C2HF3O2/c1-17-13-23(27-21-7-5-4-6-8-21)22-14-19(9-10-24(22)29(17)18(2)30)20-15-26-28(16-20)12-11-25-3;3-2(4,5)1(6)7/h4-10,14-17,23,25,27H,11-13H2,1-3H3;(H,6,7)/t17-,23+;/m0./s1
InChIKeyFBTBUEMTFDUKIG-ZXPGKYBVSA-N
MW517.55 g/mol
LogP4.70
Rot. Bonds6

About 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 52936221) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID52936221
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCNCCn1cc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O.C2HF3O2/c1-17-13-23(27-21-7-5-4-6-8-21)22-14-19(9-10-24(22)29(17)18(2)30)20-15-26-28(16-20)12-11-25-3;3-2(4,5)1(6)7/h4-10,14-17,23,25,27H,11-13H2,1-3H3;(H,6,7)/t17-,23+;/m0./s1
InChIKeyFBTBUEMTFDUKIG-ZXPGKYBVSA-N
XLogP4.70
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 52936221) is 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CNCCn1cc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FBTBUEMTFDUKIG-ZXPGKYBVSA-N. The full InChI is InChI=1S/C24H29N5O.C2HF3O2/c1-17-13-23(27-21-7-5-4-6-8-21)22-14-19(9-10-24(22)29(17)18(2)30)20-15-26-28(16-20)12-11-25-3;3-2(4,5)1(6)7/h4-10,14-17,23,25,27H,11-13H2,1-3H3;(H,6,7)/t17-,23+;/m0./s1.
What are the key properties of 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 517.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-anilino-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 52936221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).