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

C16H13F4N7O — CID 90456072

IUPAC[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccn[nH]2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIInChI=1S/C16H13F4N7O/c1-8-6-11-10(23-25-27(11)12-3-5-22-24-12)7-26(8)15(28)9-2-4-21-14(13(9)17)16(18,19)20/h2-5,8H,6-7H2,1H3,(H,22,24)/t8-/m0/s1
InChIKeyFKTFTNYSZYYCFD-QMMMGPOBSA-N
MW395.32 g/mol
LogP2.13
Rot. Bonds2

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

[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90456072) has the molecular formula C16H13F4N7O and a molecular weight of 395.32 g/mol. Its IUPAC name is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90456072
Molecular FormulaC16H13F4N7O
Molecular Weight395.32 g/mol
Exact Mass395.11
IUPAC Name[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ccn[nH]2)CN1C(=O)c1ccnc(C(F)(F)F)c1F
InChIInChI=1S/C16H13F4N7O/c1-8-6-11-10(23-25-27(11)12-3-5-22-24-12)7-26(8)15(28)9-2-4-21-14(13(9)17)16(18,19)20/h2-5,8H,6-7H2,1H3,(H,22,24)/t8-/m0/s1
InChIKeyFKTFTNYSZYYCFD-QMMMGPOBSA-N
XLogP2.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90456072) is [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1Cc2c(nnn2-c2ccn[nH]2)CN1C(=O)c1ccnc(C(F)(F)F)c1F.
What is the InChIKey of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is FKTFTNYSZYYCFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F4N7O/c1-8-6-11-10(23-25-27(11)12-3-5-22-24-12)7-26(8)15(28)9-2-4-21-14(13(9)17)16(18,19)20/h2-5,8H,6-7H2,1H3,(H,22,24)/t8-/m0/s1.
What are the key properties of [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 395.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90456072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).