[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone

C20H22F2N4O2 — CID 129230479

IUPAC[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)([C@@H]4CCCN4)C3)ccnc2F)c(F)c1
InChIInChI=1S/C20H22F2N4O2/c1-12-4-5-15(14(21)9-12)25-17-13(6-8-24-18(17)22)19(27)26-10-20(28,11-26)16-3-2-7-23-16/h4-6,8-9,16,23,25,28H,2-3,7,10-11H2,1H3/t16-/m0/s1
InChIKeyFUCCBTJGXXWOSS-INIZCTEOSA-N
MW388.42 g/mol
LogP2.35
Rot. Bonds4

About [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone

[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone (PubChem CID 129230479) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
PubChem CID129230479
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
SMILESCc1ccc(Nc2c(C(=O)N3CC(O)([C@@H]4CCCN4)C3)ccnc2F)c(F)c1
InChIInChI=1S/C20H22F2N4O2/c1-12-4-5-15(14(21)9-12)25-17-13(6-8-24-18(17)22)19(27)26-10-20(28,11-26)16-3-2-7-23-16/h4-6,8-9,16,23,25,28H,2-3,7,10-11H2,1H3/t16-/m0/s1
InChIKeyFUCCBTJGXXWOSS-INIZCTEOSA-N
XLogP2.35
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-(3-hydroxy-3-piperazin-2-ylazetidin-1-yl)methanone
CID 138643072
[3-fluoro-2-(2-fluoro-4-iodoanilino)phenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 69102499
[2-(4-ethyl-2-fluoroanilino)-3,4-difluorophenyl]-(3-hydroxy-3-piperidin-2-ylazetidin-1-yl)methanone
CID 123208818
[2-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone
CID 58222297
[2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2R)-piperidin-2-yl]azetidin-1-yl]methanone
CID 166640206
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-(1-methylpyrrolidin-2-yl)azetidin-1-yl]methanone
CID 143702091
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[3-[(1S)-1-[[(1R,2S)-1,2-dihydroxycyclopentyl]amino]propyl]-3-hydroxyazetidin-1-yl]-[2-fluoro-3-(2-fluoro-4-iodoanilino)-4-pyridinyl]methanone
CID 68814209
[6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazol-5-yl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanone
CID 59469157
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone (CID 129230479) is [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone is Cc1ccc(Nc2c(C(=O)N3CC(O)([C@@H]4CCCN4)C3)ccnc2F)c(F)c1.
What is the InChIKey of [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
The InChIKey is FUCCBTJGXXWOSS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-12-4-5-15(14(21)9-12)25-17-13(6-8-24-18(17)22)19(27)26-10-20(28,11-26)16-3-2-7-23-16/h4-6,8-9,16,23,25,28H,2-3,7,10-11H2,1H3/t16-/m0/s1.
What are the key properties of [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone?
[2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone has a molecular weight of 388.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(2-fluoro-4-methylanilino)-4-pyridinyl]-[3-hydroxy-3-[(2S)-pyrrolidin-2-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 129230479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).