6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C31H36F4N5O+ — CID 171510482

IUPAC6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CC#[N+]N=C1C(C)[C@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCCCC4)cn3c2=O)c1
InChIInChI=1S/C31H36F4N5O/c1-21-12-13-36-37-28(21)22(2)30(3,32)24-10-9-11-25(17-24)39-20-27-26(31(33,34)35)16-23(19-40(27)29(39)41)18-38-14-7-5-4-6-8-15-38/h9-11,16-17,19-22H,4-8,12,14-15,18H2,1-3H3/q+1/t21?,22?,30-/m0/s1
InChIKeyJGKMUQMEUUVQNH-JZNUIYJTSA-N
MW570.66 g/mol
LogP7.42
Rot. Bonds6

About 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171510482) has the molecular formula C31H36F4N5O+ and a molecular weight of 570.66 g/mol. Its IUPAC name is 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171510482
Molecular FormulaC31H36F4N5O+
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC Name6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC1CC#[N+]N=C1C(C)[C@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCCCC4)cn3c2=O)c1
InChIInChI=1S/C31H36F4N5O/c1-21-12-13-36-37-28(21)22(2)30(3,32)24-10-9-11-25(17-24)39-20-27-26(31(33,34)35)16-23(19-40(27)29(39)41)18-38-14-7-5-4-6-8-15-38/h9-11,16-17,19-22H,4-8,12,14-15,18H2,1-3H3/q+1/t21?,22?,30-/m0/s1
InChIKeyJGKMUQMEUUVQNH-JZNUIYJTSA-N
XLogP7.42
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171510482) is 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC1CC#[N+]N=C1C(C)[C@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCCCCCC4)cn3c2=O)c1.
What is the InChIKey of 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is JGKMUQMEUUVQNH-JZNUIYJTSA-N. The full InChI is InChI=1S/C31H36F4N5O/c1-21-12-13-36-37-28(21)22(2)30(3,32)24-10-9-11-25(17-24)39-20-27-26(31(33,34)35)16-23(19-40(27)29(39)41)18-38-14-7-5-4-6-8-15-38/h9-11,16-17,19-22H,4-8,12,14-15,18H2,1-3H3/q+1/t21?,22?,30-/m0/s1.
What are the key properties of 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 570.66 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azocan-1-ylmethyl)-2-[3-[(2S)-2-fluoro-3-(4-methyl-1,6-didehydro-4,5-dihydropyridazin-1-ium-3-yl)butan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171510482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).