(3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

C23H26F3N7O — CID 167141937

IUPAC(3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CN3CCC2CC3)nc1-c1c[nH]c2nc(N3CCOCC3)ccc12
InChIInChI=1S/C23H26F3N7O/c24-23(25,26)17-12-28-22(29-18-13-32-5-3-14(18)4-6-32)31-20(17)16-11-27-21-15(16)1-2-19(30-21)33-7-9-34-10-8-33/h1-2,11-12,14,18H,3-10,13H2,(H,27,30)(H,28,29,31)/t18-/m1/s1
InChIKeyMLENDIYANHTZQL-GOSISDBHSA-N
MW473.50 g/mol
LogP3.38
Rot. Bonds4

About (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 167141937) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID167141937
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name(3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cnc(N[C@@H]2CN3CCC2CC3)nc1-c1c[nH]c2nc(N3CCOCC3)ccc12
InChIInChI=1S/C23H26F3N7O/c24-23(25,26)17-12-28-22(29-18-13-32-5-3-14(18)4-6-32)31-20(17)16-11-27-21-15(16)1-2-19(30-21)33-7-9-34-10-8-33/h1-2,11-12,14,18H,3-10,13H2,(H,27,30)(H,28,29,31)/t18-/m1/s1
InChIKeyMLENDIYANHTZQL-GOSISDBHSA-N
XLogP3.38
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 167141937) is (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)(F)c1cnc(N[C@@H]2CN3CCC2CC3)nc1-c1c[nH]c2nc(N3CCOCC3)ccc12.
What is the InChIKey of (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is MLENDIYANHTZQL-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26F3N7O/c24-23(25,26)17-12-28-22(29-18-13-32-5-3-14(18)4-6-32)31-20(17)16-11-27-21-15(16)1-2-19(30-21)33-7-9-34-10-8-33/h1-2,11-12,14,18H,3-10,13H2,(H,27,30)(H,28,29,31)/t18-/m1/s1.
What are the key properties of (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 473.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 167141937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).