(4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

C20H21FN6S — CID 171471247

IUPAC(4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
SMILESN[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3ccc(F)cc3)cn1)CC2
InChIInChI=1S/C20H21FN6S/c21-14-1-3-15(4-2-14)28-18-12-23-17(11-24-18)26-9-6-20(7-10-26)13-27-16(19(20)22)5-8-25-27/h1-5,8,11-12,19H,6-7,9-10,13,22H2/t19-/m1/s1
InChIKeyAMQHYBBMLOSKLV-LJQANCHMSA-N
MW396.50 g/mol
LogP3.26
Rot. Bonds3

About (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine

(4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (PubChem CID 171471247) has the molecular formula C20H21FN6S and a molecular weight of 396.50 g/mol. Its IUPAC name is (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.

Molecular Properties

Compound Name(4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
PubChem CID171471247
Molecular FormulaC20H21FN6S
Molecular Weight396.50 g/mol
Exact Mass396.15
IUPAC Name(4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
SMILESN[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3ccc(F)cc3)cn1)CC2
InChIInChI=1S/C20H21FN6S/c21-14-1-3-15(4-2-14)28-18-12-23-17(11-24-18)26-9-6-20(7-10-26)13-27-16(19(20)22)5-8-25-27/h1-5,8,11-12,19H,6-7,9-10,13,22H2/t19-/m1/s1
InChIKeyAMQHYBBMLOSKLV-LJQANCHMSA-N
XLogP3.26
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
The IUPAC name of (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (CID 171471247) is (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.
What is the SMILES notation for (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
The canonical SMILES for (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is N[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3ccc(F)cc3)cn1)CC2.
What is the InChIKey of (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
The InChIKey is AMQHYBBMLOSKLV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H21FN6S/c21-14-1-3-15(4-2-14)28-18-12-23-17(11-24-18)26-9-6-20(7-10-26)13-27-16(19(20)22)5-8-25-27/h1-5,8,11-12,19H,6-7,9-10,13,22H2/t19-/m1/s1.
What are the key properties of (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
(4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine has a molecular weight of 396.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[5-(4-fluorophenyl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is sourced from PubChem (CID 171471247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).