1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

C15H17F2N5O — CID 129487855

IUPAC1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESO=C(N[C@H]1CCc2ncnn2C1)N[C@H](c1ccccc1)C(F)F
InChIInChI=1S/C15H17F2N5O/c16-14(17)13(10-4-2-1-3-5-10)21-15(23)20-11-6-7-12-18-9-19-22(12)8-11/h1-5,9,11,13-14H,6-8H2,(H2,20,21,23)/t11-,13+/m0/s1
InChIKeyJBOLQFUZACHFSD-WCQYABFASA-N
MW321.33 g/mol
LogP1.90
Rot. Bonds4

About 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea

1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (PubChem CID 129487855) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
PubChem CID129487855
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea
SMILESO=C(N[C@H]1CCc2ncnn2C1)N[C@H](c1ccccc1)C(F)F
InChIInChI=1S/C15H17F2N5O/c16-14(17)13(10-4-2-1-3-5-10)21-15(23)20-11-6-7-12-18-9-19-22(12)8-11/h1-5,9,11,13-14H,6-8H2,(H2,20,21,23)/t11-,13+/m0/s1
InChIKeyJBOLQFUZACHFSD-WCQYABFASA-N
XLogP1.90
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The IUPAC name of 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea (CID 129487855) is 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The canonical SMILES for 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is O=C(N[C@H]1CCc2ncnn2C1)N[C@H](c1ccccc1)C(F)F.
What is the InChIKey of 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
The InChIKey is JBOLQFUZACHFSD-WCQYABFASA-N. The full InChI is InChI=1S/C15H17F2N5O/c16-14(17)13(10-4-2-1-3-5-10)21-15(23)20-11-6-7-12-18-9-19-22(12)8-11/h1-5,9,11,13-14H,6-8H2,(H2,20,21,23)/t11-,13+/m0/s1.
What are the key properties of 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea?
1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea has a molecular weight of 321.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2-difluoro-1-phenylethyl]-3-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]urea is sourced from PubChem (CID 129487855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).