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

C17H12ClF4N7O — CID 90452374

IUPAC[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H12ClF4N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(19)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)18)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
InChIKeyLJCBBTIERFXFGK-QMMMGPOBSA-N
MW441.78 g/mol
LogP2.85
Rot. Bonds2

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

[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 90452374) has the molecular formula C17H12ClF4N7O and a molecular weight of 441.78 g/mol. Its IUPAC name is [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID90452374
Molecular FormulaC17H12ClF4N7O
Molecular Weight441.78 g/mol
Exact Mass441.07
IUPAC Name[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
SMILESC[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1Cl
InChIInChI=1S/C17H12ClF4N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(19)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)18)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1
InChIKeyLJCBBTIERFXFGK-QMMMGPOBSA-N
XLogP2.85
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.78
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone (CID 90452374) is [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1Cl.
What is the InChIKey of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is LJCBBTIERFXFGK-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H12ClF4N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(19)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)18)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1.
What are the key properties of [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone?
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 441.78 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 90452374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).