1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone

C14H22FN5O — CID 70255389

IUPAC1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
SMILESO=C(CN[C@@H]1CC[C@H](Cn2cncn2)C1)N1CC[C@H](F)C1
InChIInChI=1S/C14H22FN5O/c15-12-3-4-19(8-12)14(21)6-17-13-2-1-11(5-13)7-20-10-16-9-18-20/h9-13,17H,1-8H2/t11-,12-,13+/m0/s1
InChIKeyUGINQCSZZAQRFU-RWMBFGLXSA-N
MW295.36 g/mol
LogP0.61
Rot. Bonds5

About 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone

1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone (PubChem CID 70255389) has the molecular formula C14H22FN5O and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
PubChem CID70255389
Molecular FormulaC14H22FN5O
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Name1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
SMILESO=C(CN[C@@H]1CC[C@H](Cn2cncn2)C1)N1CC[C@H](F)C1
InChIInChI=1S/C14H22FN5O/c15-12-3-4-19(8-12)14(21)6-17-13-2-1-11(5-13)7-20-10-16-9-18-20/h9-13,17H,1-8H2/t11-,12-,13+/m0/s1
InChIKeyUGINQCSZZAQRFU-RWMBFGLXSA-N
XLogP0.61
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone?
The IUPAC name of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone (CID 70255389) is 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone.
What is the SMILES notation for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone?
The canonical SMILES for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone is O=C(CN[C@@H]1CC[C@H](Cn2cncn2)C1)N1CC[C@H](F)C1.
What is the InChIKey of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone?
The InChIKey is UGINQCSZZAQRFU-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H22FN5O/c15-12-3-4-19(8-12)14(21)6-17-13-2-1-11(5-13)7-20-10-16-9-18-20/h9-13,17H,1-8H2/t11-,12-,13+/m0/s1.
What are the key properties of 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone?
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone has a molecular weight of 295.36 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone is sourced from PubChem (CID 70255389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).