2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C28H27F6N5O6 — CID 117074370

IUPAC2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CC[C@H](O)C3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N5O4.C2HF3O2/c1-30-24(36)17-5-3-4-6-19(17)32-21-12-23(31-13-18(21)26(27,28)29)33-20-8-7-15(11-22(20)38-2)25(37)34-10-9-16(35)14-34;3-2(4,5)1(6)7/h3-8,11-13,16,35H,9-10,14H2,1-2H3,(H,30,36)(H2,31,32,33);(H,6,7)/t16-;/m0./s1
InChIKeyCPRCUGRHSRLZBP-NTISSMGPSA-N
MW643.54 g/mol
LogP4.80
Rot. Bonds7

About 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074370) has the molecular formula C28H27F6N5O6 and a molecular weight of 643.54 g/mol. Its IUPAC name is 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117074370
Molecular FormulaC28H27F6N5O6
Molecular Weight643.54 g/mol
Exact Mass643.19
IUPAC Name2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CC[C@H](O)C3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F3N5O4.C2HF3O2/c1-30-24(36)17-5-3-4-6-19(17)32-21-12-23(31-13-18(21)26(27,28)29)33-20-8-7-15(11-22(20)38-2)25(37)34-10-9-16(35)14-34;3-2(4,5)1(6)7/h3-8,11-13,16,35H,9-10,14H2,1-2H3,(H,30,36)(H2,31,32,33);(H,6,7)/t16-;/m0./s1
InChIKeyCPRCUGRHSRLZBP-NTISSMGPSA-N
XLogP4.80
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.54
LogP ≤ 54.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117074370) is 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CC[C@H](O)C3)cc2OC)ncc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CPRCUGRHSRLZBP-NTISSMGPSA-N. The full InChI is InChI=1S/C26H26F3N5O4.C2HF3O2/c1-30-24(36)17-5-3-4-6-19(17)32-21-12-23(31-13-18(21)26(27,28)29)33-20-8-7-15(11-22(20)38-2)25(37)34-10-9-16(35)14-34;3-2(4,5)1(6)7/h3-8,11-13,16,35H,9-10,14H2,1-2H3,(H,30,36)(H2,31,32,33);(H,6,7)/t16-;/m0./s1.
What are the key properties of 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 643.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).