[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C19H21F3N4O2 — CID 122517026

IUPAC[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESNCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)16-7-13(9-23)8-17(25-16)24-10-12-2-1-3-14(6-12)18(28)26-5-4-15(27)11-26/h1-3,6-8,15,27H,4-5,9-11,23H2,(H,24,25)/t15-/m0/s1
InChIKeyRDHHIBVUCOKRAF-HNNXBMFYSA-N
MW394.40 g/mol
LogP2.38
Rot. Bonds5

About [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 122517026) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID122517026
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESNCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)16-7-13(9-23)8-17(25-16)24-10-12-2-1-3-14(6-12)18(28)26-5-4-15(27)11-26/h1-3,6-8,15,27H,4-5,9-11,23H2,(H,24,25)/t15-/m0/s1
InChIKeyRDHHIBVUCOKRAF-HNNXBMFYSA-N
XLogP2.38
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone with MolForge

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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
N-[5-[2-(3-hydroxypyrrolidin-1-yl)-6-morpholin-4-ylpyridin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609845
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
4-[[4-[(3S)-3-hydroxypyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 156013849
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 107
CID 122516841
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 103
CID 122517053
N-[(2R)-2,3-dihydroxypropyl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-yl]-2,3-dihydroindole-4-carboxamide
CID 122653581

Frequently Asked Questions

What is the IUPAC name of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 122517026) is [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is NCc1cc(NCc2cccc(C(=O)N3CC[C@H](O)C3)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is RDHHIBVUCOKRAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)16-7-13(9-23)8-17(25-16)24-10-12-2-1-3-14(6-12)18(28)26-5-4-15(27)11-26/h1-3,6-8,15,27H,4-5,9-11,23H2,(H,24,25)/t15-/m0/s1.
What are the key properties of [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 394.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 122517026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).