1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone

C16H26FN5O — CID 163627751

IUPAC1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone
SMILESC[C@@H]1C[C@H](F)CN1C(=O)CNC[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H26FN5O/c1-12-4-15(17)9-22(12)16(23)7-18-6-13-2-3-14(5-13)8-21-11-19-10-20-21/h10-15,18H,2-9H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyHTMCZEPNYIUXAV-KBXIAJHMSA-N
MW323.42 g/mol
LogP1.24
Rot. Bonds6

About 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone

1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone (PubChem CID 163627751) has the molecular formula C16H26FN5O and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone
PubChem CID163627751
Molecular FormulaC16H26FN5O
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Name1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone
SMILESC[C@@H]1C[C@H](F)CN1C(=O)CNC[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H26FN5O/c1-12-4-15(17)9-22(12)16(23)7-18-6-13-2-3-14(5-13)8-21-11-19-10-20-21/h10-15,18H,2-9H2,1H3/t12-,13-,14+,15+/m1/s1
InChIKeyHTMCZEPNYIUXAV-KBXIAJHMSA-N
XLogP1.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11702503
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CID 11716315
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CID 25112583
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CID 46852742
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CID 46852896
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone?
The IUPAC name of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone (CID 163627751) is 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone is C[C@@H]1C[C@H](F)CN1C(=O)CNC[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone?
The InChIKey is HTMCZEPNYIUXAV-KBXIAJHMSA-N. The full InChI is InChI=1S/C16H26FN5O/c1-12-4-15(17)9-22(12)16(23)7-18-6-13-2-3-14(5-13)8-21-11-19-10-20-21/h10-15,18H,2-9H2,1H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone?
1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone has a molecular weight of 323.42 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]methylamino]ethanone is sourced from PubChem (CID 163627751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).