N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C27H23F5N4O — CID 142287867

IUPACN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc(OC(F)(F)F)cc4)n3)c2c1
InChIInChI=1S/C27H23F5N4O/c28-17-10-19-20(13-33-25(19)21(29)11-17)26-35-23(16-5-7-18(8-6-16)37-27(30,31)32)12-24(36-26)34-22-9-14-1-3-15(22)4-2-14/h5-8,10-15,22,33H,1-4,9H2,(H,34,35,36)
InChIKeySPVSEGAFODMZLV-UHFFFAOYSA-N
MW514.50 g/mol
LogP7.46
Rot. Bonds5

About N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 142287867) has the molecular formula C27H23F5N4O and a molecular weight of 514.50 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID142287867
Molecular FormulaC27H23F5N4O
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC NameN-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc(OC(F)(F)F)cc4)n3)c2c1
InChIInChI=1S/C27H23F5N4O/c28-17-10-19-20(13-33-25(19)21(29)11-17)26-35-23(16-5-7-18(8-6-16)37-27(30,31)32)12-24(36-26)34-22-9-14-1-3-15(22)4-2-14/h5-8,10-15,22,33H,1-4,9H2,(H,34,35,36)
InChIKeySPVSEGAFODMZLV-UHFFFAOYSA-N
XLogP7.46
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
CID 3234673
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
7-heptyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538788
7-(cyclohexylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538790
6-[2-(difluoromethoxy)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162648476
N',N'-diethyl-N-(8-methoxy-4-methyl-5H-pyrido[4,3-b]indol-1-yl)propane-1,3-diamine
CID 197233
(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 142287867) is N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is Fc1cc(F)c2[nH]cc(-c3nc(NC4CC5CCC4CC5)cc(-c4ccc(OC(F)(F)F)cc4)n3)c2c1.
What is the InChIKey of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is SPVSEGAFODMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O/c28-17-10-19-20(13-33-25(19)21(29)11-17)26-35-23(16-5-7-18(8-6-16)37-27(30,31)32)12-24(36-26)34-22-9-14-1-3-15(22)4-2-14/h5-8,10-15,22,33H,1-4,9H2,(H,34,35,36).
What are the key properties of N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 514.50 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.2]octanyl)-2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 142287867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).