(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine

C19H21F6N5 — CID 135032227

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(C[C@H](F)C(F)(F)F)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F6N5/c20-11-1-2-14(21)13(3-11)18-15(26)4-12(7-30(18)9-17(22)19(23,24)25)29-6-10-5-27-28-16(10)8-29/h1-3,5,12,15,17-18H,4,6-9,26H2,(H,27,28)/t12-,15+,17+,18-/m1/s1
InChIKeyZMHYJTVZAJAUIX-BGIURUKPSA-N
MW433.40 g/mol
LogP3.05
Rot. Bonds4

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine (PubChem CID 135032227) has the molecular formula C19H21F6N5 and a molecular weight of 433.40 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-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine
PubChem CID135032227
Molecular FormulaC19H21F6N5
Molecular Weight433.40 g/mol
Exact Mass433.17
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(C[C@H](F)C(F)(F)F)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H21F6N5/c20-11-1-2-14(21)13(3-11)18-15(26)4-12(7-30(18)9-17(22)19(23,24)25)29-6-10-5-27-28-16(10)8-29/h1-3,5,12,15,17-18H,4,6-9,26H2,(H,27,28)/t12-,15+,17+,18-/m1/s1
InChIKeyZMHYJTVZAJAUIX-BGIURUKPSA-N
XLogP3.05
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine with MolForge

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Related Compounds

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2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
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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-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine (CID 135032227) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine.
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-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(C[C@H](F)C(F)(F)F)[C@@H]1c1cc(F)ccc1F.
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-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine?
The InChIKey is ZMHYJTVZAJAUIX-BGIURUKPSA-N. The full InChI is InChI=1S/C19H21F6N5/c20-11-1-2-14(21)13(3-11)18-15(26)4-12(7-30(18)9-17(22)19(23,24)25)29-6-10-5-27-28-16(10)8-29/h1-3,5,12,15,17-18H,4,6-9,26H2,(H,27,28)/t12-,15+,17+,18-/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-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine has a molecular weight of 433.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(2S)-2,3,3,3-tetrafluoropropyl]piperidin-3-amine is sourced from PubChem (CID 135032227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).