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

C26H26F3N5O4 — CID 25070967

IUPAC2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CC[C@H](O)C3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C26H26F3N5O4/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/h3-8,11-13,16,35H,9-10,14H2,1-2H3,(H,30,36)(H2,31,32,33)/t16-/m0/s1
InChIKeyONHSWMIDCJLKQC-INIZCTEOSA-N
MW529.52 g/mol
LogP4.16
Rot. Bonds7

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

2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 25070967) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID25070967
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CC[C@H](O)C3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C26H26F3N5O4/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/h3-8,11-13,16,35H,9-10,14H2,1-2H3,(H,30,36)(H2,31,32,33)/t16-/m0/s1
InChIKeyONHSWMIDCJLKQC-INIZCTEOSA-N
XLogP4.16
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 25070967) is 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)N3CC[C@H](O)C3)cc2OC)ncc1C(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?
The InChIKey is ONHSWMIDCJLKQC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F3N5O4/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/h3-8,11-13,16,35H,9-10,14H2,1-2H3,(H,30,36)(H2,31,32,33)/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-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 529.52 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 25070967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).