7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane

C25H30F3N7O — CID 142624317

IUPAC7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane
SMILESC1CC2CCC1N2.CC.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C17H13F3N6O.C6H11N.C2H6/c1-7-13(8(2)27-26-7)12-4-3-9-10(5-22-15(9)24-12)14-11(17(18,19)20)6-23-16(21)25-14;1-2-6-4-3-5(1)7-6;1-2/h3-6H,1-2H3,(H,22,24)(H2,21,23,25);5-7H,1-4H2;1-2H3
InChIKeyULIJNNSWAOJGTE-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.82
Rot. Bonds2

About 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane

7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane (PubChem CID 142624317) has the molecular formula C25H30F3N7O and a molecular weight of 501.56 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane
PubChem CID142624317
Molecular FormulaC25H30F3N7O
Molecular Weight501.56 g/mol
Exact Mass501.25
IUPAC Name7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane
SMILESC1CC2CCC1N2.CC.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C17H13F3N6O.C6H11N.C2H6/c1-7-13(8(2)27-26-7)12-4-3-9-10(5-22-15(9)24-12)14-11(17(18,19)20)6-23-16(21)25-14;1-2-6-4-3-5(1)7-6;1-2/h3-6H,1-2H3,(H,22,24)(H2,21,23,25);5-7H,1-4H2;1-2H3
InChIKeyULIJNNSWAOJGTE-UHFFFAOYSA-N
XLogP5.82
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane with MolForge

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Related Compounds

CID 139339317
CID 139339317
3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
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
N-isopropyl-2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrazin-3-amine
CID 117834061
N-cyclohexyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834606
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789692
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 164615818
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
N-butyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyrazin-3-amine
CID 117834640
N-tert-butyl-2-(5-(3,5-dimethylisoxazol-4-yl)pyridin-2-yl)imidazo[1,2-a]pyrazin-3-amine
CID 117841252
N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-c]pyrimidin-3-amine
CID 117841268
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[(1S)-1-phenylethyl]imidazo[1,2-a]pyrazin-3-amine
CID 117841269

Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane?
The IUPAC name of 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane (CID 142624317) is 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane?
The canonical SMILES for 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane is C1CC2CCC1N2.CC.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane?
The InChIKey is ULIJNNSWAOJGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O.C6H11N.C2H6/c1-7-13(8(2)27-26-7)12-4-3-9-10(5-22-15(9)24-12)14-11(17(18,19)20)6-23-16(21)25-14;1-2-6-4-3-5(1)7-6;1-2/h3-6H,1-2H3,(H,22,24)(H2,21,23,25);5-7H,1-4H2;1-2H3.
What are the key properties of 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane?
7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane has a molecular weight of 501.56 g/mol, XLogP of 5.82, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptane;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;ethane is sourced from PubChem (CID 142624317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).