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

C18H15F4N7O — CID 86271111

IUPAC[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCc1c(C(=O)N2Cc3nnn(-c4ncc(F)cn4)c3C[C@@H]2C)ccnc1C(F)(F)F
InChIInChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyVYDQRUVOXRXKGT-VIFPVBQESA-N
MW421.36 g/mol
LogP2.51
Rot. Bonds2

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

[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 86271111) has the molecular formula C18H15F4N7O and a molecular weight of 421.36 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]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID86271111
Molecular FormulaC18H15F4N7O
Molecular Weight421.36 g/mol
Exact Mass421.13
IUPAC Name[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCc1c(C(=O)N2Cc3nnn(-c4ncc(F)cn4)c3C[C@@H]2C)ccnc1C(F)(F)F
InChIInChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/t9-/m0/s1
InChIKeyVYDQRUVOXRXKGT-VIFPVBQESA-N
XLogP2.51
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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[3-(18F)fluoro-2-(trifluoromethyl)-4-pyridinyl]-[(6S)-6-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
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(4-fluorophenyl)-[(8R)-8-methyl-3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
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[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 86271108
[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409007
[2-chloro-3-(trifluoromethyl)phenyl]-[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90409557

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]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone (CID 86271111) is [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]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]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone is Cc1c(C(=O)N2Cc3nnn(-c4ncc(F)cn4)c3C[C@@H]2C)ccnc1C(F)(F)F.
What is the InChIKey of [(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is VYDQRUVOXRXKGT-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15F4N7O/c1-9-5-14-13(26-27-29(14)17-24-6-11(19)7-25-17)8-28(9)16(30)12-3-4-23-15(10(12)2)18(20,21)22/h3-4,6-7,9H,5,8H2,1-2H3/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]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone?
[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 421.36 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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]-[3-methyl-2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 86271111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).