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

C15H21FN4S — CID 128973411

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNCc1ccsc1
InChIInChI=1S/C15H21FN4S/c1-19-14(2-4-18-19)10-20-9-13(16)6-15(20)8-17-7-12-3-5-21-11-12/h2-5,11,13,15,17H,6-10H2,1H3/t13-,15-/m0/s1
InChIKeyOWMFOTRBLWQOKB-ZFWWWQNUSA-N
MW308.43 g/mol
LogP2.18
Rot. Bonds6

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

1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 128973411) has the molecular formula C15H21FN4S and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID128973411
Molecular FormulaC15H21FN4S
Molecular Weight308.43 g/mol
Exact Mass308.15
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine
SMILESCn1nccc1CN1C[C@@H](F)C[C@H]1CNCc1ccsc1
InChIInChI=1S/C15H21FN4S/c1-19-14(2-4-18-19)10-20-9-13(16)6-15(20)8-17-7-12-3-5-21-11-12/h2-5,11,13,15,17H,6-10H2,1H3/t13-,15-/m0/s1
InChIKeyOWMFOTRBLWQOKB-ZFWWWQNUSA-N
XLogP2.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-N'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(3-thienylmethyl)ethane-1,2-diamine
CID 46986262
1-pyrazol-1-yl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 53521914
1-(4-methylpyrazol-1-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 53564460
2-(4-methylpyrazol-1-yl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 53615610
(2R)-3-methyl-2-(2-methylpyrazol-3-yl)-N-(thiophen-3-ylmethyl)butan-1-amine
CID 124848303
2-thiophen-3-yl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]ethanamine
CID 55088469
1-Thiophen-3-yl-1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-amine
CID 61631820
2-Thiophen-3-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanamine
CID 61631915
1-Thiophen-3-yl-1-[3-(trifluoromethyl)pyrazol-1-yl]butan-2-amine
CID 61631960
1-(2,2-difluoroethyl)-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 115742598
1-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(5-fluorothiophen-2-yl)methyl]pyrazol-4-amine
CID 122169302
1-[[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-3-thiophen-3-ylurea
CID 128967902

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine (CID 128973411) is 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine is Cn1nccc1CN1C[C@@H](F)C[C@H]1CNCc1ccsc1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is OWMFOTRBLWQOKB-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21FN4S/c1-19-14(2-4-18-19)10-20-9-13(16)6-15(20)8-17-7-12-3-5-21-11-12/h2-5,11,13,15,17H,6-10H2,1H3/t13-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 308.43 g/mol, XLogP of 2.18, 6 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]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 128973411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).