N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine

C15H22FN5S — CID 154753737

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
SMILESCN(CCn1cccn1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C15H22FN5S/c1-19(6-7-21-5-2-3-18-21)11-14-9-13(16)10-20(14)12-15-17-4-8-22-15/h2-5,8,13-14H,6-7,9-12H2,1H3/t13-,14-/m0/s1
InChIKeyURYIIMWNECCOAX-KBPBESRZSA-N
MW323.44 g/mol
LogP1.88
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine (PubChem CID 154753737) has the molecular formula C15H22FN5S and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
PubChem CID154753737
Molecular FormulaC15H22FN5S
Molecular Weight323.44 g/mol
Exact Mass323.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
SMILESCN(CCn1cccn1)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C15H22FN5S/c1-19(6-7-21-5-2-3-18-21)11-14-9-13(16)10-20(14)12-15-17-4-8-22-15/h2-5,8,13-14H,6-7,9-12H2,1H3/t13-,14-/m0/s1
InChIKeyURYIIMWNECCOAX-KBPBESRZSA-N
XLogP1.88
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine (CID 154753737) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine is CN(CCn1cccn1)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine?
The InChIKey is URYIIMWNECCOAX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22FN5S/c1-19(6-7-21-5-2-3-18-21)11-14-9-13(16)10-20(14)12-15-17-4-8-22-15/h2-5,8,13-14H,6-7,9-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine has a molecular weight of 323.44 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 154753737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).