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

C27H29F5N6O — CID 174320401

IUPAC(2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide
SMILES[H]/N=C(/[C@H](F)[C@@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)N(C)/C=N/[H]
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/b33-16+,34-23-/t22-,25-/m0/s1
InChIKeyCMVMXNAURPVYJH-YCOAYHJPSA-N
MW548.56 g/mol
LogP5.13
Rot. Bonds7

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

(2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide (PubChem CID 174320401) has the molecular formula C27H29F5N6O and a molecular weight of 548.56 g/mol. Its IUPAC name is (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide.

Molecular Properties

Compound Name(2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide
PubChem CID174320401
Molecular FormulaC27H29F5N6O
Molecular Weight548.56 g/mol
Exact Mass548.23
IUPAC Name(2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide
SMILES[H]/N=C(/[C@H](F)[C@@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)N(C)/C=N/[H]
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/b33-16+,34-23-/t22-,25-/m0/s1
InChIKeyCMVMXNAURPVYJH-YCOAYHJPSA-N
XLogP5.13
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide with MolForge

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Related Compounds

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1R,2S)-1-(4-cyclopentyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)-1,2-difluoropropan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510539
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[3-[(1S,2R)-1,2-difluoro-1-(4-hexyl-4-methyl-1,2,4-triazolidin-4-ium-3-yl)propan-2-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171510519
5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide
CID 170641680
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
(2S)-2-[3-[8-cyclopropyl-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxoimidazo[1,5-a]pyrazin-2-yl]phenyl]-N-methanimidoyl-N-methylpropanimidamide
CID 169246828
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
2-[3-[(2R)-2,3-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)butan-2-yl]phenyl]-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 178155724
6-(5-azaspiro[2.3]hexan-5-ylmethyl)-2-[3-[cyclobutyl-(4-methyl-5,6-dihydro-4H-diazepin-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167186513
CID 166080319
CID 166080319
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(3R)-3-hydroxy-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080087
2-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753061
6-[(4-fluoropiperidin-1-yl)methyl]-2-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079866

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide?
The IUPAC name of (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide (CID 174320401) is (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide.
What is the SMILES notation for (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide?
The canonical SMILES for (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide is [H]/N=C(/[C@H](F)[C@@](C)(F)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)N(C)/C=N/[H].
What is the InChIKey of (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide?
The InChIKey is CMVMXNAURPVYJH-YCOAYHJPSA-N. 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/b33-16+,34-23-/t22-,25-/m0/s1.
What are the key properties of (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide?
(2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide has a molecular weight of 548.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-2,3-difluoro-N-methanimidoyl-N-methylbutanimidamide is sourced from PubChem (CID 174320401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).