5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile

C18H20FN5O — CID 128965295

IUPAC5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile
SMILESCc1c([C@H]2[C@H](NCc3ccc(F)c(C#N)c3)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H20FN5O/c1-11-14(10-22-24(11)3)18-16(7-17(25)23(18)2)21-9-12-4-5-15(19)13(6-12)8-20/h4-6,10,16,18,21H,7,9H2,1-3H3/t16-,18+/m1/s1
InChIKeyMSRYTLBTZPOKBU-AEFFLSMTSA-N
MW341.39 g/mol
LogP1.80
Rot. Bonds4

About 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile

5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 128965295) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile
PubChem CID128965295
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile
SMILESCc1c([C@H]2[C@H](NCc3ccc(F)c(C#N)c3)CC(=O)N2C)cnn1C
InChIInChI=1S/C18H20FN5O/c1-11-14(10-22-24(11)3)18-16(7-17(25)23(18)2)21-9-12-4-5-15(19)13(6-12)8-20/h4-6,10,16,18,21H,7,9H2,1-3H3/t16-,18+/m1/s1
InChIKeyMSRYTLBTZPOKBU-AEFFLSMTSA-N
XLogP1.80
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987639
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2-fluoro-4-[[[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 128987673
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)pyrrolidin-2-one
CID 129000681
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one
CID 129005139
2-fluoro-5-[[(1-methyl-2,6-dioxopiperidin-3-yl)amino]methyl]benzonitrile
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5-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-2-fluorobenzonitrile
CID 107880144
2-fluoro-5-[[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]methyl]benzonitrile
CID 99610411
2-fluoro-5-[[(2-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 114012119
(4S,5R)-4-[[(2,5-dimethylfuran-3-yl)methylamino]methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-methylpyrrolidin-2-one
CID 128992662
1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]-3-(4,6-dimethyl-2-pyridinyl)urea
CID 167965725
(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile (CID 128965295) is 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile is Cc1c([C@H]2[C@H](NCc3ccc(F)c(C#N)c3)CC(=O)N2C)cnn1C.
What is the InChIKey of 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is MSRYTLBTZPOKBU-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-11-14(10-22-24(11)3)18-16(7-17(25)23(18)2)21-9-12-4-5-15(19)13(6-12)8-20/h4-6,10,16,18,21H,7,9H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile?
5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 341.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S,3R)-2-(1,5-dimethylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 128965295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).