1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea

C16H21FN6O — CID 128969276

IUPAC1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)Nc2ccncc2)cn1
InChIInChI=1S/C16H21FN6O/c1-22-9-12(7-20-22)10-23-11-13(17)6-15(23)8-19-16(24)21-14-2-4-18-5-3-14/h2-5,7,9,13,15H,6,8,10-11H2,1H3,(H2,18,19,21,24)/t13-,15-/m0/s1
InChIKeyQSLIDVLXASHVQA-ZFWWWQNUSA-N
MW332.38 g/mol
LogP1.55
Rot. Bonds5

About 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea

1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea (PubChem CID 128969276) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea
PubChem CID128969276
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea
SMILESCn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)Nc2ccncc2)cn1
InChIInChI=1S/C16H21FN6O/c1-22-9-12(7-20-22)10-23-11-13(17)6-15(23)8-19-16(24)21-14-2-4-18-5-3-14/h2-5,7,9,13,15H,6,8,10-11H2,1H3,(H2,18,19,21,24)/t13-,15-/m0/s1
InChIKeyQSLIDVLXASHVQA-ZFWWWQNUSA-N
XLogP1.55
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
CID 128990707
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylpyrimidine-5-carboxamide
CID 154796675
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 128972057
[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
2-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methylamino]pyridine-3-carbonitrile
CID 128967632
2-ethoxy-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-N-methylacetamide
CID 128990564
(2S)-N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-4-pyrazol-1-ylbutan-2-amine
CID 129338589
1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-3-(1-methylpyrazol-3-yl)urea
CID 128994433
N-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-methoxy-N-methyl-1,2-oxazole-5-carboxamide
CID 128994191

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea (CID 128969276) is 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea is Cn1cc(CN2C[C@@H](F)C[C@H]2CNC(=O)Nc2ccncc2)cn1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea?
The InChIKey is QSLIDVLXASHVQA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-22-9-12(7-20-22)10-23-11-13(17)6-15(23)8-19-16(24)21-14-2-4-18-5-3-14/h2-5,7,9,13,15H,6,8,10-11H2,1H3,(H2,18,19,21,24)/t13-,15-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea?
1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea has a molecular weight of 332.38 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-3-pyridin-4-ylurea is sourced from PubChem (CID 128969276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).