3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea

C15H23FN6O2 — CID 70773852

IUPAC3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1nnc2n1CCCC2
InChIInChI=1S/C15H23FN6O2/c1-20(2)15(24)17-8-11-7-10(16)9-22(11)14(23)13-19-18-12-5-3-4-6-21(12)13/h10-11H,3-9H2,1-2H3,(H,17,24)/t10-,11-/m0/s1
InChIKeyKFYUXRBGXHMUHQ-QWRGUYRKSA-N
MW338.39 g/mol
LogP0.44
Rot. Bonds3

About 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea

3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea (PubChem CID 70773852) has the molecular formula C15H23FN6O2 and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea
PubChem CID70773852
Molecular FormulaC15H23FN6O2
Molecular Weight338.39 g/mol
Exact Mass338.19
IUPAC Name3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1nnc2n1CCCC2
InChIInChI=1S/C15H23FN6O2/c1-20(2)15(24)17-8-11-7-10(16)9-22(11)14(23)13-19-18-12-5-3-4-6-21(12)13/h10-11H,3-9H2,1-2H3,(H,17,24)/t10-,11-/m0/s1
InChIKeyKFYUXRBGXHMUHQ-QWRGUYRKSA-N
XLogP0.44
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea (CID 70773852) is 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea is CN(C)C(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1nnc2n1CCCC2.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
The InChIKey is KFYUXRBGXHMUHQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23FN6O2/c1-20(2)15(24)17-8-11-7-10(16)9-22(11)14(23)13-19-18-12-5-3-4-6-21(12)13/h10-11H,3-9H2,1-2H3,(H,17,24)/t10-,11-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea?
3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea has a molecular weight of 338.39 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)pyrrolidin-2-yl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 70773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).