2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one

C28H32FI2N7O — CID 178155700

IUPAC2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(I)I)c3cn(-c4cccc([C@@H](c5nncn5C)C5CNC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C28H32FI2N7O/c1-18-5-4-8-36(13-18)14-19-9-23(28(29,30)31)24-16-37(27(39)38(24)15-19)22-7-3-6-20(10-22)25(21-11-32-12-21)26-34-33-17-35(26)2/h3,6-7,9-10,15-18,21,25,32H,4-5,8,11-14H2,1-2H3/t18-,25+/m0/s1
InChIKeyFNVXKXXFIHGXMT-AVRWGWEMSA-N
MW755.42 g/mol
LogP4.75
Rot. Bonds7

About 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one

2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one (PubChem CID 178155700) has the molecular formula C28H32FI2N7O and a molecular weight of 755.42 g/mol. Its IUPAC name is 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one
PubChem CID178155700
Molecular FormulaC28H32FI2N7O
Molecular Weight755.42 g/mol
Exact Mass755.07
IUPAC Name2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one
SMILESC[C@H]1CCCN(Cc2cc(C(F)(I)I)c3cn(-c4cccc([C@@H](c5nncn5C)C5CNC5)c4)c(=O)n3c2)C1
InChIInChI=1S/C28H32FI2N7O/c1-18-5-4-8-36(13-18)14-19-9-23(28(29,30)31)24-16-37(27(39)38(24)15-19)22-7-3-6-20(10-22)25(21-11-32-12-21)26-34-33-17-35(26)2/h3,6-7,9-10,15-18,21,25,32H,4-5,8,11-14H2,1-2H3/t18-,25+/m0/s1
InChIKeyFNVXKXXFIHGXMT-AVRWGWEMSA-N
XLogP4.75
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one (CID 178155700) is 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one is C[C@H]1CCCN(Cc2cc(C(F)(I)I)c3cn(-c4cccc([C@@H](c5nncn5C)C5CNC5)c4)c(=O)n3c2)C1.
What is the InChIKey of 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one?
The InChIKey is FNVXKXXFIHGXMT-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H32FI2N7O/c1-18-5-4-8-36(13-18)14-19-9-23(28(29,30)31)24-16-37(27(39)38(24)15-19)22-7-3-6-20(10-22)25(21-11-32-12-21)26-34-33-17-35(26)2/h3,6-7,9-10,15-18,21,25,32H,4-5,8,11-14H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one?
2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one has a molecular weight of 755.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(S)-azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-[fluoro(diiodo)methyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).