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

C16H22FN5OS — CID 128969500

IUPAC1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)C(=O)Nc1ccsc1
InChIInChI=1S/C16H22FN5OS/c1-20(16(23)19-13-4-6-24-11-13)9-15-7-12(17)8-22(15)10-14-3-5-18-21(14)2/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,23)/t12-,15-/m0/s1
InChIKeyMFNJUGORXYNUQB-WFASDCNBSA-N
MW351.45 g/mol
LogP2.56
Rot. Bonds5

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

1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea (PubChem CID 128969500) has the molecular formula C16H22FN5OS and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea
PubChem CID128969500
Molecular FormulaC16H22FN5OS
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC Name1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)C(=O)Nc1ccsc1
InChIInChI=1S/C16H22FN5OS/c1-20(16(23)19-13-4-6-24-11-13)9-15-7-12(17)8-22(15)10-14-3-5-18-21(14)2/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,23)/t12-,15-/m0/s1
InChIKeyMFNJUGORXYNUQB-WFASDCNBSA-N
XLogP2.56
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N,4-dimethylthiophene-3-carboxamide
CID 128995028
N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N,2-dimethylfuran-3-carboxamide
CID 128966832
(2S)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 129475216
1-[4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 122360340
1-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-pyridin-4-ylurea
CID 128994381
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(3-methyltriazol-4-yl)methyl]methanamine
CID 128966835
4-cyano-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]benzamide
CID 128974612
3-[2-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 128966813
6-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 128967048
trans-(1R,3R)-N-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylcyclohexan-1-amine
CID 124864063
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128973242
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 167948421

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea?
The IUPAC name of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea (CID 128969500) is 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea?
The canonical SMILES for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea is CN(C[C@@H]1C[C@H](F)CN1Cc1ccnn1C)C(=O)Nc1ccsc1.
What is the InChIKey of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea?
The InChIKey is MFNJUGORXYNUQB-WFASDCNBSA-N. The full InChI is InChI=1S/C16H22FN5OS/c1-20(16(23)19-13-4-6-24-11-13)9-15-7-12(17)8-22(15)10-14-3-5-18-21(14)2/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,23)/t12-,15-/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea?
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea has a molecular weight of 351.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-1-methyl-3-thiophen-3-ylurea is sourced from PubChem (CID 128969500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).