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

C17H26FN5S — CID 128974126

IUPAC1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
SMILESCC(C)n1ccnc1CN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H26FN5S/c1-13(2)23-6-4-19-16(23)11-21(3)10-15-8-14(18)9-22(15)12-17-20-5-7-24-17/h4-7,13-15H,8-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyMJYSODFJCKHBCU-GJZGRUSLSA-N
MW351.50 g/mol
LogP2.96
Rot. Bonds7

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

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine (PubChem CID 128974126) has the molecular formula C17H26FN5S and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
PubChem CID128974126
Molecular FormulaC17H26FN5S
Molecular Weight351.50 g/mol
Exact Mass351.19
IUPAC Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
SMILESCC(C)n1ccnc1CN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H26FN5S/c1-13(2)23-6-4-19-16(23)11-21(3)10-15-8-14(18)9-22(15)12-17-20-5-7-24-17/h4-7,13-15H,8-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyMJYSODFJCKHBCU-GJZGRUSLSA-N
XLogP2.96
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128971470
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-pyrazol-1-ylethanamine
CID 154753737
3-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 167948421
[4-[[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]phenyl]methanol
CID 128995371
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128973242
(2S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-(furan-2-yl)butan-2-amine
CID 129338741
1-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-3-[(2R)-1-methylsulfanylpropan-2-yl]urea
CID 129332659
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 128995248
1-[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-yltetrazol-5-yl)methyl]methanamine
CID 128994794
5-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 120905352
1-[(2S,4S)-4-fluoro-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-N-methyl-N-(thiadiazol-4-ylmethyl)methanamine
CID 128972455
1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
CID 154783588

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine (CID 128974126) is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine is CC(C)n1ccnc1CN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
The InChIKey is MJYSODFJCKHBCU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26FN5S/c1-13(2)23-6-4-19-16(23)11-21(3)10-15-8-14(18)9-22(15)12-17-20-5-7-24-17/h4-7,13-15H,8-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine has a molecular weight of 351.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 128974126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).