4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C22H24F3N7O — CID 167142493

IUPAC4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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(N3C[C@@H]4C[C@H]3CO4)ccc12
InChIInChI=1S/C22H24F3N7O/c23-22(24,25)17-9-28-21(29-12-2-1-5-26-7-12)31-19(17)16-8-27-20-15(16)3-4-18(30-20)32-10-14-6-13(32)11-33-14/h3-4,8-9,12-14,26H,1-2,5-7,10-11H2,(H,27,30)(H,28,29,31)/t12-,13-,14-/m0/s1
InChIKeyWWBICBIEVPPXHG-IHRRRGAJSA-N
MW459.48 g/mol
LogP3.18
Rot. Bonds4

About 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167142493) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID167142493
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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(N3C[C@@H]4C[C@H]3CO4)ccc12
InChIInChI=1S/C22H24F3N7O/c23-22(24,25)17-9-28-21(29-12-2-1-5-26-7-12)31-19(17)16-8-27-20-15(16)3-4-18(30-20)32-10-14-6-13(32)11-33-14/h3-4,8-9,12-14,26H,1-2,5-7,10-11H2,(H,27,30)(H,28,29,31)/t12-,13-,14-/m0/s1
InChIKeyWWBICBIEVPPXHG-IHRRRGAJSA-N
XLogP3.18
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 167142493) is 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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(N3C[C@@H]4C[C@H]3CO4)ccc12.
What is the InChIKey of 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WWBICBIEVPPXHG-IHRRRGAJSA-N. The full InChI is InChI=1S/C22H24F3N7O/c23-22(24,25)17-9-28-21(29-12-2-1-5-26-7-12)31-19(17)16-8-27-20-15(16)3-4-18(30-20)32-10-14-6-13(32)11-33-14/h3-4,8-9,12-14,26H,1-2,5-7,10-11H2,(H,27,30)(H,28,29,31)/t12-,13-,14-/m0/s1.
What are the key properties of 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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 459.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-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 167142493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).