N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid

C21H20F6N4O5 — CID 122516840

IUPACN-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N4O3.C2HF3O2/c20-19(21,22)15-6-11(9-23)7-16(24-15)25-17(28)12-2-1-3-13(8-12)18(29)26-5-4-14(27)10-26;3-2(4,5)1(6)7/h1-3,6-8,14,27H,4-5,9-10,23H2,(H,24,25,28);(H,6,7)/t14-;/m0./s1
InChIKeyGNPRSDXNFRRASH-UQKRIMTDSA-N
MW522.40 g/mol
LogP2.65
Rot. Bonds4

About N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 122516840) has the molecular formula C21H20F6N4O5 and a molecular weight of 522.40 g/mol. Its IUPAC name is N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID122516840
Molecular FormulaC21H20F6N4O5
Molecular Weight522.40 g/mol
Exact Mass522.13
IUPAC NameN-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N4O3.C2HF3O2/c20-19(21,22)15-6-11(9-23)7-16(24-15)25-17(28)12-2-1-3-13(8-12)18(29)26-5-4-14(27)10-26;3-2(4,5)1(6)7/h1-3,6-8,14,27H,4-5,9-10,23H2,(H,24,25,28);(H,6,7)/t14-;/m0./s1
InChIKeyGNPRSDXNFRRASH-UQKRIMTDSA-N
XLogP2.65
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid (CID 122516840) is N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid is NCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GNPRSDXNFRRASH-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H19F3N4O3.C2HF3O2/c20-19(21,22)15-6-11(9-23)7-16(24-15)25-17(28)12-2-1-3-13(8-12)18(29)26-5-4-14(27)10-26;3-2(4,5)1(6)7/h1-3,6-8,14,27H,4-5,9-10,23H2,(H,24,25,28);(H,6,7)/t14-;/m0./s1.
What are the key properties of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid?
N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122516840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).