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

C22H28F4N6 — CID 67977921

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCN2CCC(F)(F)C2)C1c1cc(F)ccc1F
InChIInChI=1S/C22H28F4N6/c23-15-1-2-18(24)17(7-15)21-19(27)8-16(32-10-14-9-28-29-20(14)12-32)11-31(21)6-5-30-4-3-22(25,26)13-30/h1-2,7,9,16,19,21H,3-6,8,10-13,27H2,(H,28,29)/t16-,19+,21?/m1/s1
InChIKeySFEUWQNDRJGEOY-NTEFNCDNSA-N
MW452.50 g/mol
LogP2.49
Rot. Bonds5

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

(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine (PubChem CID 67977921) has the molecular formula C22H28F4N6 and a molecular weight of 452.50 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
PubChem CID67977921
Molecular FormulaC22H28F4N6
Molecular Weight452.50 g/mol
Exact Mass452.23
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCN2CCC(F)(F)C2)C1c1cc(F)ccc1F
InChIInChI=1S/C22H28F4N6/c23-15-1-2-18(24)17(7-15)21-19(27)8-16(32-10-14-9-28-29-20(14)12-32)11-31(21)6-5-30-4-3-22(25,26)13-30/h1-2,7,9,16,19,21H,3-6,8,10-13,27H2,(H,28,29)/t16-,19+,21?/m1/s1
InChIKeySFEUWQNDRJGEOY-NTEFNCDNSA-N
XLogP2.49
TPSA64.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine (CID 67977921) is (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CN(CCN2CCC(F)(F)C2)C1c1cc(F)ccc1F.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
The InChIKey is SFEUWQNDRJGEOY-NTEFNCDNSA-N. The full InChI is InChI=1S/C22H28F4N6/c23-15-1-2-18(24)17(7-15)21-19(27)8-16(32-10-14-9-28-29-20(14)12-32)11-31(21)6-5-30-4-3-22(25,26)13-30/h1-2,7,9,16,19,21H,3-6,8,10-13,27H2,(H,28,29)/t16-,19+,21?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 452.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-1-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 67977921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).