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

C22H27F3N6O — CID 67977926

IUPAC2-[(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
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CC(=O)N2CC[C@@H](F)C2)C1c1cc(F)ccc1F
InChIInChI=1S/C22H27F3N6O/c23-14-1-2-18(25)17(5-14)22-19(26)6-16(30-8-13-7-27-28-20(13)11-30)10-31(22)12-21(32)29-4-3-15(24)9-29/h1-2,5,7,15-16,19,22H,3-4,6,8-12,26H2,(H,27,28)/t15-,16-,19+,22?/m1/s1
InChIKeyFHVSRZATIGXZJU-ZZHBOUHGSA-N
MW448.49 g/mol
LogP1.72
Rot. Bonds4

About 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

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 (PubChem CID 67977926) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67977926
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name2-[(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
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CC(=O)N2CC[C@@H](F)C2)C1c1cc(F)ccc1F
InChIInChI=1S/C22H27F3N6O/c23-14-1-2-18(25)17(5-14)22-19(26)6-16(30-8-13-7-27-28-20(13)11-30)10-31(22)12-21(32)29-4-3-15(24)9-29/h1-2,5,7,15-16,19,22H,3-4,6,8-12,26H2,(H,27,28)/t15-,16-,19+,22?/m1/s1
InChIKeyFHVSRZATIGXZJU-ZZHBOUHGSA-N
XLogP1.72
TPSA81.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(S)-1-((3R,4R)-1-(4-(1H-pyrazol-5-yl)benzyl)-3-aminopyrrolidine-4-carbonyl)pyrrolidine-2-carbonitrile
CID 44443353
(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977921
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]piperidin-3-amine
CID 67977927
(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
CID 67977928
(3S,5R)-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
CID 67977931
2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]acetamide
CID 67977933
US8853212, DDP-4 Inhibitor 1
CID 68268705
1-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 84973167
(2S,4R)-1-acetyl-4-fluoro-N-[(R)-(4-propan-2-ylphenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165138937
(2S)-1-(2-acetamidoacetyl)-N-[(4-cyclopropyl-3-fluorophenyl)-(1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165140442
N-(2-{3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidino}-2-oxoethyl)acetamide
CID 53185295
2-(dimethylamino)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-ethanone
CID 53185492

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 67977926) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CC(=O)N2CC[C@@H](F)C2)C1c1cc(F)ccc1F.
What is the InChIKey of 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?
The InChIKey is FHVSRZATIGXZJU-ZZHBOUHGSA-N. The full InChI is InChI=1S/C22H27F3N6O/c23-14-1-2-18(25)17(5-14)22-19(26)6-16(30-8-13-7-27-28-20(13)11-30)10-31(22)12-21(32)29-4-3-15(24)9-29/h1-2,5,7,15-16,19,22H,3-4,6,8-12,26H2,(H,27,28)/t15-,16-,19+,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67977926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).