2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline

C18H19F3N4O — CID 144697617

IUPAC2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline
SMILES[H]/N=C(\c1ccnc(N2CC[C@@H](C)C2)c1)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C18H19F3N4O/c1-11-5-7-25(10-11)16-8-12(4-6-24-16)17(23)14-9-13(2-3-15(14)22)26-18(19,20)21/h2-4,6,8-9,11,23H,5,7,10,22H2,1H3/b23-17+/t11-/m1/s1
InChIKeyZWWKLNUBIONOTD-OFSDHFDJSA-N
MW364.37 g/mol
LogP3.82
Rot. Bonds4

About 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline

2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline (PubChem CID 144697617) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline
PubChem CID144697617
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline
SMILES[H]/N=C(\c1ccnc(N2CC[C@@H](C)C2)c1)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C18H19F3N4O/c1-11-5-7-25(10-11)16-8-12(4-6-24-16)17(23)14-9-13(2-3-15(14)22)26-18(19,20)21/h2-4,6,8-9,11,23H,5,7,10,22H2,1H3/b23-17+/t11-/m1/s1
InChIKeyZWWKLNUBIONOTD-OFSDHFDJSA-N
XLogP3.82
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol
CID 131969653
(3R)-1-[4-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]-2-pyridinyl]pyrrolidin-3-amine
CID 131969524
2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridine-4-carboximidoyl]benzene-1,4-diamine
CID 159549771
4-cyclopropyloxy-2-(2-pyrrolidin-1-ylpyridine-4-carboximidoyl)aniline
CID 123493964
2-[2-(4-methoxypiperidin-1-yl)pyridine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123591282
4-ethoxy-2-[2-(3-methoxyazetidin-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697647
4-cyclopropyloxy-2-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridine-4-carboximidoyl]aniline
CID 123668060
molecular hydrogen;4-propan-2-yloxy-2-(2-thiomorpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 144697556
molecular hydrogen;2-(2-morpholin-4-ylpyridine-4-carboximidoyl)-4-(oxetan-3-yloxy)aniline
CID 144695104
4-cyclopropyloxy-2-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-4-carboximidoyl]aniline
CID 144697454
(NZ)-N-[1-[4-[4-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)-2-pyridinyl]piperazin-1-yl]-1-iminopropan-2-ylidene]hydroxylamine
CID 144697636
4-(5-methoxypyrimidin-2-yl)-2-(2-morpholin-4-ylpyridine-4-carboximidoyl)aniline
CID 123710007

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline (CID 144697617) is 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline is [H]/N=C(\c1ccnc(N2CC[C@@H](C)C2)c1)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline?
The InChIKey is ZWWKLNUBIONOTD-OFSDHFDJSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-11-5-7-25(10-11)16-8-12(4-6-24-16)17(23)14-9-13(2-3-15(14)22)26-18(19,20)21/h2-4,6,8-9,11,23H,5,7,10,22H2,1H3/b23-17+/t11-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline?
2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline has a molecular weight of 364.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-methylpyrrolidin-1-yl]pyridine-4-carboximidoyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 144697617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).