4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide

C18H20FN5O — CID 128990707

IUPAC4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C18H20FN5O/c1-23-10-14(8-22-23)11-24-12-16(19)6-17(24)9-21-18(25)15-4-2-13(7-20)3-5-15/h2-5,8,10,16-17H,6,9,11-12H2,1H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyMPTJREQGXIRTEA-IRXDYDNUSA-N
MW341.39 g/mol
LogP1.63
Rot. Bonds5

About 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide

4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide (PubChem CID 128990707) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
PubChem CID128990707
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cc2)cn1
InChIInChI=1S/C18H20FN5O/c1-23-10-14(8-22-23)11-24-12-16(19)6-17(24)9-21-18(25)15-4-2-13(7-20)3-5-15/h2-5,8,10,16-17H,6,9,11-12H2,1H3,(H,21,25)/t16-,17-/m0/s1
InChIKeyMPTJREQGXIRTEA-IRXDYDNUSA-N
XLogP1.63
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
CID 128974612
4-cyano-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61343888
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 128972057
1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea
CID 128969276
2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 128967632
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidine-5-carboxamide
CID 154796675
[4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanamine
CID 122360339
[5-[[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]methyl]furan-2-yl]methanol
CID 154753606
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-2-[(3R,4S)-4-hydroxyoxolan-3-yl]acetamide
CID 166277898
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N,1,5-trimethylpyrrole-2-carboxamide
CID 128991310
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-5-cyanopyridine-2-carboxamide
CID 128972721

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide (CID 128990707) is 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide is Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)c2ccc(C#N)cc2)cn1.
What is the InChIKey of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is MPTJREQGXIRTEA-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-23-10-14(8-22-23)11-24-12-16(19)6-17(24)9-21-18(25)15-4-2-13(7-20)3-5-15/h2-5,8,10,16-17H,6,9,11-12H2,1H3,(H,21,25)/t16-,17-/m0/s1.
What are the key properties of 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide?
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 341.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 128990707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).