6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C21H17BrF3N5O — CID 171753486

IUPAC6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(Br)cn3c2=O)c1)C1CC1
InChIInChI=1S/C21H17BrF3N5O/c1-28-11-26-27-19(28)18(12-5-6-12)13-3-2-4-15(7-13)29-10-17-16(21(23,24)25)8-14(22)9-30(17)20(29)31/h2-4,7-12,18H,5-6H2,1H3/t18-/m1/s1
InChIKeyVYAINPVBISTJKJ-GOSISDBHSA-N
MW492.30 g/mol
LogP4.54
Rot. Bonds4

About 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753486) has the molecular formula C21H17BrF3N5O and a molecular weight of 492.30 g/mol. Its IUPAC name is 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753486
Molecular FormulaC21H17BrF3N5O
Molecular Weight492.30 g/mol
Exact Mass491.06
IUPAC Name6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(Br)cn3c2=O)c1)C1CC1
InChIInChI=1S/C21H17BrF3N5O/c1-28-11-26-27-19(28)18(12-5-6-12)13-3-2-4-15(7-13)29-10-17-16(21(23,24)25)8-14(22)9-30(17)20(29)31/h2-4,7-12,18H,5-6H2,1H3/t18-/m1/s1
InChIKeyVYAINPVBISTJKJ-GOSISDBHSA-N
XLogP4.54
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.30
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753486) is 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(Br)cn3c2=O)c1)C1CC1.
What is the InChIKey of 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is VYAINPVBISTJKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17BrF3N5O/c1-28-11-26-27-19(28)18(12-5-6-12)13-3-2-4-15(7-13)29-10-17-16(21(23,24)25)8-14(22)9-30(17)20(29)31/h2-4,7-12,18H,5-6H2,1H3/t18-/m1/s1.
What are the key properties of 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 492.30 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-[(R)-cyclopropyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).