N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide

C16H24FN7O — CID 128994227

IUPACN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)CCn1cncn1
InChIInChI=1S/C16H24FN7O/c1-21-6-4-19-15(21)10-23-8-13(17)7-14(23)9-22(2)16(25)3-5-24-12-18-11-20-24/h4,6,11-14H,3,5,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCXWZILPKAWYQFI-KBPBESRZSA-N
MW349.41 g/mol
LogP0.47
Rot. Bonds7

About N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide

N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 128994227) has the molecular formula C16H24FN7O and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID128994227
Molecular FormulaC16H24FN7O
Molecular Weight349.41 g/mol
Exact Mass349.20
IUPAC NameN-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)CCn1cncn1
InChIInChI=1S/C16H24FN7O/c1-21-6-4-19-15(21)10-23-8-13(17)7-14(23)9-22(2)16(25)3-5-24-12-18-11-20-24/h4,6,11-14H,3,5,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyCXWZILPKAWYQFI-KBPBESRZSA-N
XLogP0.47
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-Butyltetrazol-5-yl)-1-(3-imidazol-1-ylpropyl)-5-methylpyrrolidin-2-one
CID 53300809
1-isopropyl-4-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)pyrrolidin-2-one
CID 70781490
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 71931806
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
3-Imidazol-1-yl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72142974
3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidine
CID 72926642
(2S)-N-ethyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 124758263
(3S)-N-(2-imidazol-1-ylethyl)-N-methyl-3-(2-methylimidazol-1-yl)butanamide
CID 125516744
1-[(3S)-3-(1-cyclopentyltetrazol-5-yl)-3-(diethylamino)pyrrolidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 164637368
3,5-Dimethyl-1-[[1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 53571986
1-[[1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 53586325
1-[2-[1-[[1-(2,2,2-Trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 53623465

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 128994227) is N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccn1C)C(=O)CCn1cncn1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is CXWZILPKAWYQFI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24FN7O/c1-21-6-4-19-15(21)10-23-8-13(17)7-14(23)9-22(2)16(25)3-5-24-12-18-11-20-24/h4,6,11-14H,3,5,7-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 349.41 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 128994227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).