6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one

C26H28F7N6O+ — CID 178155854

IUPAC6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one
SMILESC[C@](F)(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC[C@H](F)C4)cn3c2=O)c1)C(F)(F)C1N2C[N+]1(C)CN2
InChIInChI=1S/C26H28F7N6O/c1-24(28,25(29,30)22-38-15-39(22,2)14-34-38)17-4-3-5-19(9-17)36-13-21-20(26(31,32)33)8-16(11-37(21)23(36)40)10-35-7-6-18(27)12-35/h3-5,8-9,11,13,18,22,34H,6-7,10,12,14-15H2,1-2H3/q+1/t18-,22?,24-,39?/m0/s1
InChIKeyMHONQPIVRSAHIN-PTMBVCNMSA-N
MW573.54 g/mol
LogP3.99
Rot. Bonds6

About 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one

6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one (PubChem CID 178155854) has the molecular formula C26H28F7N6O+ and a molecular weight of 573.54 g/mol. Its IUPAC name is 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one
PubChem CID178155854
Molecular FormulaC26H28F7N6O+
Molecular Weight573.54 g/mol
Exact Mass573.22
IUPAC Name6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one
SMILESC[C@](F)(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC[C@H](F)C4)cn3c2=O)c1)C(F)(F)C1N2C[N+]1(C)CN2
InChIInChI=1S/C26H28F7N6O/c1-24(28,25(29,30)22-38-15-39(22,2)14-34-38)17-4-3-5-19(9-17)36-13-21-20(26(31,32)33)8-16(11-37(21)23(36)40)10-35-7-6-18(27)12-35/h3-5,8-9,11,13,18,22,34H,6-7,10,12,14-15H2,1-2H3/q+1/t18-,22?,24-,39?/m0/s1
InChIKeyMHONQPIVRSAHIN-PTMBVCNMSA-N
XLogP3.99
TPSA44.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one (CID 178155854) is 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one is C[C@](F)(c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC[C@H](F)C4)cn3c2=O)c1)C(F)(F)C1N2C[N+]1(C)CN2.
What is the InChIKey of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one?
The InChIKey is MHONQPIVRSAHIN-PTMBVCNMSA-N. The full InChI is InChI=1S/C26H28F7N6O/c1-24(28,25(29,30)22-38-15-39(22,2)14-34-38)17-4-3-5-19(9-17)36-13-21-20(26(31,32)33)8-16(11-37(21)23(36)40)10-35-7-6-18(27)12-35/h3-5,8-9,11,13,18,22,34H,6-7,10,12,14-15H2,1-2H3/q+1/t18-,22?,24-,39?/m0/s1.
What are the key properties of 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one?
6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one has a molecular weight of 573.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)-2-[3-[(2S)-1,1,2-trifluoro-1-(4-methyl-1,2-diaza-4-azoniabicyclo[2.1.1]hexan-5-yl)propan-2-yl]phenyl]imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 178155854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).