[(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium

C27H30F5N6O+ — CID 171510555

IUPAC[(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium
SMILES[H]/N=C/[N+](C)=C(\N)[C@H](F)[C@@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1
InChIInChI=1S/C27H29F5N6O/c1-25(29,22(28)23(34)35(2)16-33)18-4-3-5-19(11-18)37-14-21-20(27(30,31)32)10-17(13-38(21)24(37)39)12-36-9-8-26(15-36)6-7-26/h3-5,10-11,13-14,16,22,33-34H,6-9,12,15H2,1-2H3/p+1/b33-16+/t22-,25-/m0/s1
InChIKeyCMVMXNAURPVYJH-BOUZMRMVSA-O
MW549.57 g/mol
LogP4.22
Rot. Bonds7

About [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium

[(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium (PubChem CID 171510555) has the molecular formula C27H30F5N6O+ and a molecular weight of 549.57 g/mol. Its IUPAC name is [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium.

Molecular Properties

Compound Name[(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium
PubChem CID171510555
Molecular FormulaC27H30F5N6O+
Molecular Weight549.57 g/mol
Exact Mass549.24
IUPAC Name[(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium
SMILES[H]/N=C/[N+](C)=C(\N)[C@H](F)[C@@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1
InChIInChI=1S/C27H29F5N6O/c1-25(29,22(28)23(34)35(2)16-33)18-4-3-5-19(11-18)37-14-21-20(27(30,31)32)10-17(13-38(21)24(37)39)12-36-9-8-26(15-36)6-7-26/h3-5,10-11,13-14,16,22,33-34H,6-9,12,15H2,1-2H3/p+1/b33-16+/t22-,25-/m0/s1
InChIKeyCMVMXNAURPVYJH-BOUZMRMVSA-O
XLogP4.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium?
The IUPAC name of [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium (CID 171510555) is [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium.
What is the SMILES notation for [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium?
The canonical SMILES for [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium is [H]/N=C/[N+](C)=C(\N)[C@H](F)[C@@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1.
What is the InChIKey of [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium?
The InChIKey is CMVMXNAURPVYJH-BOUZMRMVSA-O. The full InChI is InChI=1S/C27H29F5N6O/c1-25(29,22(28)23(34)35(2)16-33)18-4-3-5-19(11-18)37-14-21-20(27(30,31)32)10-17(13-38(21)24(37)39)12-36-9-8-26(15-36)6-7-26/h3-5,10-11,13-14,16,22,33-34H,6-9,12,15H2,1-2H3/p+1/b33-16+/t22-,25-/m0/s1.
What are the key properties of [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium?
[(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium has a molecular weight of 549.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-amino-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluorobutylidene]-methanimidoyl-methylazanium is sourced from PubChem (CID 171510555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).