[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C18H21FN4O — CID 125146750

IUPAC[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2cccnc2Nc2cccc(F)c2)C1
InChIInChI=1S/C18H21FN4O/c1-20-11-13-7-9-23(12-13)18(24)16-6-3-8-21-17(16)22-15-5-2-4-14(19)10-15/h2-6,8,10,13,20H,7,9,11-12H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyOUMYJHQFDZPYIA-ZDUSSCGKSA-N
MW328.39 g/mol
LogP2.65
Rot. Bonds5

About [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 125146750) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID125146750
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2cccnc2Nc2cccc(F)c2)C1
InChIInChI=1S/C18H21FN4O/c1-20-11-13-7-9-23(12-13)18(24)16-6-3-8-21-17(16)22-15-5-2-4-14(19)10-15/h2-6,8,10,13,20H,7,9,11-12H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyOUMYJHQFDZPYIA-ZDUSSCGKSA-N
XLogP2.65
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124594605
[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoroanilino)-3-pyridinyl]methanone
CID 124698734
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
CID 124575323
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139
[2-(3-fluoroanilino)-3-pyridinyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 97077466
[2-(3-fluoroanilino)-3-pyridinyl]-(4-phenoxypiperidin-1-yl)methanone
CID 86833930
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
CID 119541317
[2-(3-fluoroanilino)-3-pyridinyl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone
CID 166362766
[2-(2-fluoroanilino)-3-pyridinyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119542627
4-[2-(3-fluoroanilino)pyridine-3-carbonyl]-1-methylpiperazin-2-one
CID 75422007
[2-(4-ethoxyanilino)-3-pyridinyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119543206
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 124688110

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 125146750) is [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)c2cccnc2Nc2cccc(F)c2)C1.
What is the InChIKey of [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OUMYJHQFDZPYIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-20-11-13-7-9-23(12-13)18(24)16-6-3-8-21-17(16)22-15-5-2-4-14(19)10-15/h2-6,8,10,13,20H,7,9,11-12H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 328.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-3-pyridinyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).