4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C68H71F9N22O2 — CID 163931015

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4nc(-c5cnnn5C)ccc43)n2)CN1.Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@@H]2CC[C@@H](C)NC2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CC[C@H](C)NC2)ncc1C(F)(F)F
InChIInChI=1S/2C23H24F3N7O.C22H23F3N8/c2*1-11-4-5-14(8-27-11)30-22-29-9-16(23(24,25)26)21(32-22)20-15-6-7-17(31-18(15)10-28-20)19-12(2)33-34-13(19)3;1-12-3-4-13(9-26-12)29-21-27-10-16(22(23,24)25)20(31-21)15-6-7-17-14(15)5-8-18(30-17)19-11-28-32-33(19)2/h2*6-7,9,11,14,27H,4-5,8,10H2,1-3H3,(H,29,30,32);5-6,8,10-13,26H,3-4,7,9H2,1-2H3,(H,27,29,31)/t2*11-,14-;12-,13-/m101/s1
InChIKeyRIRHEZXKQUHZFI-SISRQRKYSA-N
MW1399.45 g/mol
LogP11.36
Rot. Bonds12

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 163931015) has the molecular formula C68H71F9N22O2 and a molecular weight of 1399.45 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID163931015
Molecular FormulaC68H71F9N22O2
Molecular Weight1399.45 g/mol
Exact Mass1398.60
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4nc(-c5cnnn5C)ccc43)n2)CN1.Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@@H]2CC[C@@H](C)NC2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CC[C@H](C)NC2)ncc1C(F)(F)F
InChIInChI=1S/2C23H24F3N7O.C22H23F3N8/c2*1-11-4-5-14(8-27-11)30-22-29-9-16(23(24,25)26)21(32-22)20-15-6-7-17(31-18(15)10-28-20)19-12(2)33-34-13(19)3;1-12-3-4-13(9-26-12)29-21-27-10-16(22(23,24)25)20(31-21)15-6-7-17-14(15)5-8-18(30-17)19-11-28-32-33(19)2/h2*6-7,9,11,14,27H,4-5,8,10H2,1-3H3,(H,29,30,32);5-6,8,10-13,26H,3-4,7,9H2,1-2H3,(H,27,29,31)/t2*11-,14-;12-,13-/m101/s1
InChIKeyRIRHEZXKQUHZFI-SISRQRKYSA-N
XLogP11.36
TPSA295.68 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.45
LogP ≤ 511.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 163931015) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine is C[C@@H]1CC[C@@H](Nc2ncc(C(F)(F)F)c(C3=CCc4nc(-c5cnnn5C)ccc43)n2)CN1.Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@@H]2CC[C@@H](C)NC2)ncc1C(F)(F)F.Cc1noc(C)c1-c1ccc2c(n1)CN=C2c1nc(N[C@H]2CC[C@H](C)NC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is RIRHEZXKQUHZFI-SISRQRKYSA-N. The full InChI is InChI=1S/2C23H24F3N7O.C22H23F3N8/c2*1-11-4-5-14(8-27-11)30-22-29-9-16(23(24,25)26)21(32-22)20-15-6-7-17(31-18(15)10-28-20)19-12(2)33-34-13(19)3;1-12-3-4-13(9-26-12)29-21-27-10-16(22(23,24)25)20(31-21)15-6-7-17-14(15)5-8-18(30-17)19-11-28-32-33(19)2/h2*6-7,9,11,14,27H,4-5,8,10H2,1-3H3,(H,29,30,32);5-6,8,10-13,26H,3-4,7,9H2,1-2H3,(H,27,29,31)/t2*11-,14-;12-,13-/m101/s1.
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 1399.45 g/mol, XLogP of 11.36, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[2-(3-methyltriazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 163931015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).