1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine

C16H23FN4S — CID 128974163

IUPAC1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)cs1
InChIInChI=1S/C16H23FN4S/c1-12-19-15(11-22-12)10-21-9-14(17)5-16(21)7-18-6-13-3-4-20(2)8-13/h3-4,8,11,14,16,18H,5-7,9-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyHWGNHPNHKSTZMB-HOCLYGCPSA-N
MW322.45 g/mol
LogP2.49
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine (PubChem CID 128974163) has the molecular formula C16H23FN4S and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
PubChem CID128974163
Molecular FormulaC16H23FN4S
Molecular Weight322.45 g/mol
Exact Mass322.16
IUPAC Name1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine
SMILESCc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)cs1
InChIInChI=1S/C16H23FN4S/c1-12-19-15(11-22-12)10-21-9-14(17)5-16(21)7-18-6-13-3-4-20(2)8-13/h3-4,8,11,14,16,18H,5-7,9-10H2,1-2H3/t14-,16-/m0/s1
InChIKeyHWGNHPNHKSTZMB-HOCLYGCPSA-N
XLogP2.49
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine (CID 128974163) is 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine is Cc1nc(CN2C[C@@H](F)C[C@H]2CNCc2ccn(C)c2)cs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine?
The InChIKey is HWGNHPNHKSTZMB-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H23FN4S/c1-12-19-15(11-22-12)10-21-9-14(17)5-16(21)7-18-6-13-3-4-20(2)8-13/h3-4,8,11,14,16,18H,5-7,9-10H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine has a molecular weight of 322.45 g/mol, XLogP of 2.49, 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-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]-N-[(1-methylpyrrol-3-yl)methyl]methanamine is sourced from PubChem (CID 128974163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).