N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide

C30H32F4N6O2 — CID 166078789

IUPACN-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide
SMILESC=C(/N=N/C=N/C)[C@@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc([C@@H](C)N5CCC6(CC6)C5)cn4c3=O)c2)COC1
InChIInChI=1S/C30H32F4N6O2/c1-19(37-36-18-35-3)26(31)29(16-42-17-29)22-5-4-6-23(12-22)39-14-25-24(30(32,33)34)11-21(13-40(25)27(39)41)20(2)38-10-9-28(15-38)7-8-28/h4-6,11-14,18,20,26H,1,7-10,15-17H2,2-3H3/b35-18+,37-36+/t20-,26-/m1/s1
InChIKeyIARDQYYWRZIAGG-OJAAAXFCSA-N
MW584.62 g/mol
LogP5.89
Rot. Bonds8

About N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide

N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide (PubChem CID 166078789) has the molecular formula C30H32F4N6O2 and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide
PubChem CID166078789
Molecular FormulaC30H32F4N6O2
Molecular Weight584.62 g/mol
Exact Mass584.25
IUPAC NameN-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide
SMILESC=C(/N=N/C=N/C)[C@@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc([C@@H](C)N5CCC6(CC6)C5)cn4c3=O)c2)COC1
InChIInChI=1S/C30H32F4N6O2/c1-19(37-36-18-35-3)26(31)29(16-42-17-29)22-5-4-6-23(12-22)39-14-25-24(30(32,33)34)11-21(13-40(25)27(39)41)20(2)38-10-9-28(15-38)7-8-28/h4-6,11-14,18,20,26H,1,7-10,15-17H2,2-3H3/b35-18+,37-36+/t20-,26-/m1/s1
InChIKeyIARDQYYWRZIAGG-OJAAAXFCSA-N
XLogP5.89
TPSA75.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
The IUPAC name of N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide (CID 166078789) is N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide.
What is the SMILES notation for N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
The canonical SMILES for N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide is C=C(/N=N/C=N/C)[C@@H](F)C1(c2cccc(-n3cc4c(C(F)(F)F)cc([C@@H](C)N5CCC6(CC6)C5)cn4c3=O)c2)COC1.
What is the InChIKey of N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
The InChIKey is IARDQYYWRZIAGG-OJAAAXFCSA-N. The full InChI is InChI=1S/C30H32F4N6O2/c1-19(37-36-18-35-3)26(31)29(16-42-17-29)22-5-4-6-23(12-22)39-14-25-24(30(32,33)34)11-21(13-40(25)27(39)41)20(2)38-10-9-28(15-38)7-8-28/h4-6,11-14,18,20,26H,1,7-10,15-17H2,2-3H3/b35-18+,37-36+/t20-,26-/m1/s1.
What are the key properties of N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide has a molecular weight of 584.62 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[3-[3-[6-[(1R)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]oxetan-3-yl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide is sourced from PubChem (CID 166078789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).