(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)

C29H29F11N6O6 — CID 25196260

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F2N6.3C2HF3O2/c24-16-4-5-20(25)19(9-16)23-21(26)10-18(31-12-15-11-28-29-22(15)14-31)13-30(23)8-6-17-3-1-2-7-27-17;3*3-2(4,5)1(6)7/h1-5,7,9,11,18,21,23H,6,8,10,12-14,26H2,(H,28,29);3*(H,6,7)/t18-,21+,23-;;;/m1.../s1
InChIKeyDIEUODFFEGKTGM-CPUAVXEKSA-N
MW766.56 g/mol
LogP4.68
Rot. Bonds5

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 25196260) has the molecular formula C29H29F11N6O6 and a molecular weight of 766.56 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID25196260
Molecular FormulaC29H29F11N6O6
Molecular Weight766.56 g/mol
Exact Mass766.20
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F2N6.3C2HF3O2/c24-16-4-5-20(25)19(9-16)23-21(26)10-18(31-12-15-11-28-29-22(15)14-31)13-30(23)8-6-17-3-1-2-7-27-17;3*3-2(4,5)1(6)7/h1-5,7,9,11,18,21,23H,6,8,10,12-14,26H2,(H,28,29);3*(H,6,7)/t18-,21+,23-;;;/m1.../s1
InChIKeyDIEUODFFEGKTGM-CPUAVXEKSA-N
XLogP4.68
TPSA185.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.56
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 25196260) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid) is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCc2ccccn2)[C@@H]1c1cc(F)ccc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DIEUODFFEGKTGM-CPUAVXEKSA-N. The full InChI is InChI=1S/C23H26F2N6.3C2HF3O2/c24-16-4-5-20(25)19(9-16)23-21(26)10-18(31-12-15-11-28-29-22(15)14-31)13-30(23)8-6-17-3-1-2-7-27-17;3*3-2(4,5)1(6)7/h1-5,7,9,11,18,21,23H,6,8,10,12-14,26H2,(H,28,29);3*(H,6,7)/t18-,21+,23-;;;/m1.../s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 766.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(2-pyridin-2-ylethyl)piperidin-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).