N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine

C24H23F3N6O — CID 162423531

IUPACN-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CC5CCC4N5)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C24H23F3N6O/c1-11-21(12(2)34-33-11)13-3-5-15-16(9-28-19(15)7-13)22-17(24(25,26)27)10-29-23(32-22)31-20-8-14-4-6-18(20)30-14/h3,5,7,9-10,14,18,20,28,30H,4,6,8H2,1-2H3,(H,29,31,32)
InChIKeyAGIYHWCUYXXVDE-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.22
Rot. Bonds4

About N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine

N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine (PubChem CID 162423531) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
PubChem CID162423531
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC NameN-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CC5CCC4N5)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C24H23F3N6O/c1-11-21(12(2)34-33-11)13-3-5-15-16(9-28-19(15)7-13)22-17(24(25,26)27)10-29-23(32-22)31-20-8-14-4-6-18(20)30-14/h3,5,7,9-10,14,18,20,28,30H,4,6,8H2,1-2H3,(H,29,31,32)
InChIKeyAGIYHWCUYXXVDE-UHFFFAOYSA-N
XLogP5.22
TPSA91.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

CID 139339317
CID 139339317
4-[4-(5-fluoro-1H-indol-3-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 145966193
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(1H-indol-3-yl)ethyl]benzimidazol-1-yl]ethyl]morpholine
CID 137631784
4-[2-cyclopropyl-7-(2-phenyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282285
4-[7-(2,4-dimethyl-3-pyridinyl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 86282420
3,5-dimethyl-4-(4-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-1H-benzo[d]imidazol-6-yl)isoxazole
CID 86282422
3,5-dimethyl-4-[2-(1-methylpyrazol-4-yl)-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
CID 86282555
4-(2-cyclopropyl-7-(2,4-dimethylpyridin-3-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 117689290
4-(2-methoxy-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-6-yl)-3,5-dimethylisoxazole
CID 117689440
US10894784, Example 92.02
CID 129246026
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1H-indol-5-ylmethyl)quinazolin-4-amine
CID 17757089

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine (CID 162423531) is N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CC5CCC4N5)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
The InChIKey is AGIYHWCUYXXVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-11-21(12(2)34-33-11)13-3-5-15-16(9-28-19(15)7-13)22-17(24(25,26)27)10-29-23(32-22)31-20-8-14-4-6-18(20)30-14/h3,5,7,9-10,14,18,20,28,30H,4,6,8H2,1-2H3,(H,29,31,32).
What are the key properties of N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine?
N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine has a molecular weight of 468.48 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 162423531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).