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

C31H34F4N6O — CID 178155639

IUPACN-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-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)CCC1
InChIInChI=1S/C31H34F4N6O/c1-20(38-37-19-36-3)27(32)30(8-5-9-30)23-6-4-7-24(15-23)40-17-26-25(31(33,34)35)14-22(16-41(26)28(40)42)21(2)39-13-12-29(18-39)10-11-29/h4,6-7,14-17,19,21,27H,1,5,8-13,18H2,2-3H3/b36-19+,38-37+/t21-,27-/m0/s1
InChIKeyPARWSEWKFFTKPN-GOLVMCNSSA-N
MW582.65 g/mol
LogP7.04
Rot. Bonds8

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

N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide (PubChem CID 178155639) has the molecular formula C31H34F4N6O and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide
PubChem CID178155639
Molecular FormulaC31H34F4N6O
Molecular Weight582.65 g/mol
Exact Mass582.27
IUPAC NameN-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-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)CCC1
InChIInChI=1S/C31H34F4N6O/c1-20(38-37-19-36-3)27(32)30(8-5-9-30)23-6-4-7-24(15-23)40-17-26-25(31(33,34)35)14-22(16-41(26)28(40)42)21(2)39-13-12-29(18-39)10-11-29/h4,6-7,14-17,19,21,27H,1,5,8-13,18H2,2-3H3/b36-19+,38-37+/t21-,27-/m0/s1
InChIKeyPARWSEWKFFTKPN-GOLVMCNSSA-N
XLogP7.04
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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

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Related Compounds

CID 166078789
CID 166078789
CID 166079123
CID 166079123
CID 166079134
CID 166079134
CID 166079191
CID 166079191
CID 166079414
CID 166079414
CID 166079965
CID 166079965
CID 166080054
CID 166080054
CID 167186190
CID 167186190
CID 167186513
CID 167186513
CID 171510520
CID 171510520
CID 171510555
CID 171510555
CID 174319629
CID 174319629

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
The IUPAC name of N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide (CID 178155639) is N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide.
What is the SMILES notation for N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
The canonical SMILES for N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-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)CCC1.
What is the InChIKey of N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
The InChIKey is PARWSEWKFFTKPN-GOLVMCNSSA-N. The full InChI is InChI=1S/C31H34F4N6O/c1-20(38-37-19-36-3)27(32)30(8-5-9-30)23-6-4-7-24(15-23)40-17-26-25(31(33,34)35)14-22(16-41(26)28(40)42)21(2)39-13-12-29(18-39)10-11-29/h4,6-7,14-17,19,21,27H,1,5,8-13,18H2,2-3H3/b36-19+,38-37+/t21-,27-/m0/s1.
What are the key properties of N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide?
N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide has a molecular weight of 582.65 g/mol, XLogP of 7.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[1-[3-[6-[(1S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]cyclobutyl]-3-fluoroprop-1-en-2-yl]imino-N'-methylmethanimidamide is sourced from PubChem (CID 178155639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).