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

C23H26F3N7O — CID 167142464

IUPAC4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CC4CCC3CO4)ccc12
InChIInChI=1S/C23H26F3N7O/c24-23(25,26)18-10-29-22(30-13-2-1-7-27-8-13)32-20(18)17-9-28-21-16(17)5-6-19(31-21)33-11-15-4-3-14(33)12-34-15/h5-6,9-10,13-15,27H,1-4,7-8,11-12H2,(H,28,31)(H,29,30,32)/t13-,14?,15?/m0/s1
InChIKeyOJIOHCTVCFAZAV-NFOMZHRRSA-N
MW473.50 g/mol
LogP3.57
Rot. Bonds4

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

4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167142464) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID167142464
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CC4CCC3CO4)ccc12
InChIInChI=1S/C23H26F3N7O/c24-23(25,26)18-10-29-22(30-13-2-1-7-27-8-13)32-20(18)17-9-28-21-16(17)5-6-19(31-21)33-11-15-4-3-14(33)12-34-15/h5-6,9-10,13-15,27H,1-4,7-8,11-12H2,(H,28,31)(H,29,30,32)/t13-,14?,15?/m0/s1
InChIKeyOJIOHCTVCFAZAV-NFOMZHRRSA-N
XLogP3.57
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 167142464) is 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CC4CCC3CO4)ccc12.
What is the InChIKey of 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is OJIOHCTVCFAZAV-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H26F3N7O/c24-23(25,26)18-10-29-22(30-13-2-1-7-27-8-13)32-20(18)17-9-28-21-16(17)5-6-19(31-21)33-11-15-4-3-14(33)12-34-15/h5-6,9-10,13-15,27H,1-4,7-8,11-12H2,(H,28,31)(H,29,30,32)/t13-,14?,15?/m0/s1.
What are the key properties of 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 473.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167142464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).