[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C18H13F5N6O — CID 86271494

IUPAC[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
InChIKeySCTJLRDEEBEWHL-VIFPVBQESA-N
MW424.33 g/mol
LogP2.94
Rot. Bonds2

About [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 86271494) has the molecular formula C18H13F5N6O and a molecular weight of 424.33 g/mol. Its IUPAC name is [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID86271494
Molecular FormulaC18H13F5N6O
Molecular Weight424.33 g/mol
Exact Mass424.11
IUPAC Name[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1
InChIKeySCTJLRDEEBEWHL-VIFPVBQESA-N
XLogP2.94
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 86271494) is [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is SCTJLRDEEBEWHL-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13F5N6O/c1-9-5-14-13(26-27-29(14)17-24-6-10(19)7-25-17)8-28(9)16(30)11-3-2-4-12(15(11)20)18(21,22)23/h2-4,6-7,9H,5,8H2,1H3/t9-/m0/s1.
What are the key properties of [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 424.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 86271494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).