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

C19H19F3N4O3 — CID 122516841

IUPACN-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide
SMILESNCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O3/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/h1-3,6-8,14,27H,4-5,9-10,23H2,(H,24,25,28)/t14-/m0/s1
InChIKeyLKQQLMGYLIRUEF-AWEZNQCLSA-N
MW408.38 g/mol
LogP2.02
Rot. Bonds4

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

N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide (PubChem CID 122516841) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide
PubChem CID122516841
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC NameN-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide
SMILESNCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O3/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/h1-3,6-8,14,27H,4-5,9-10,23H2,(H,24,25,28)/t14-/m0/s1
InChIKeyLKQQLMGYLIRUEF-AWEZNQCLSA-N
XLogP2.02
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456682
N-[3-[2-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456719
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-[(2S)-3,3,4,4,4-pentafluorobutan-2-yl]-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 172431614
7-[4-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959778
N-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide;2,2,2-trifluoroacetic acid
CID 122516840
US11072585, Example 106
CID 122517001
[3-[[[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone;hydrochloride
CID 122517025
US11072585, Example 105
CID 122517026
US11072585, Example 103
CID 122517053
3-[[[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]amino]methyl]-N-phenylbenzamide;hydrochloride
CID 132253043
(2S)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 146208970
2-[(2-Hydroxyethyl)amino]-6-phenyl-4-(trifluoromethyl)nicotinamide
CID 2200195

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide (CID 122516841) is N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide is NCc1cc(NC(=O)c2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide?
The InChIKey is LKQQLMGYLIRUEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19F3N4O3/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/h1-3,6-8,14,27H,4-5,9-10,23H2,(H,24,25,28)/t14-/m0/s1.
What are the key properties of N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide?
N-[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]-3-[(3S)-3-hydroxypyrrolidine-1-carbonyl]benzamide has a molecular weight of 408.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 122516841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).