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

C21H21F3N6S — CID 171471309

IUPAC(4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
SMILESN[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3cc(C(F)F)ccc3F)cn1)CC2
InChIInChI=1S/C21H21F3N6S/c22-14-2-1-13(20(23)24)9-16(14)31-18-11-26-17(10-27-18)29-7-4-21(5-8-29)12-30-15(19(21)25)3-6-28-30/h1-3,6,9-11,19-20H,4-5,7-8,12,25H2/t19-/m1/s1
InChIKeyQFDHYIMXAPSBOE-LJQANCHMSA-N
MW446.50 g/mol
LogP4.20
Rot. Bonds4

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

(4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (PubChem CID 171471309) has the molecular formula C21H21F3N6S and a molecular weight of 446.50 g/mol. Its IUPAC name is (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine.

Molecular Properties

Compound Name(4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
PubChem CID171471309
Molecular FormulaC21H21F3N6S
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name(4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine
SMILESN[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3cc(C(F)F)ccc3F)cn1)CC2
InChIInChI=1S/C21H21F3N6S/c22-14-2-1-13(20(23)24)9-16(14)31-18-11-26-17(10-27-18)29-7-4-21(5-8-29)12-30-15(19(21)25)3-6-28-30/h1-3,6,9-11,19-20H,4-5,7-8,12,25H2/t19-/m1/s1
InChIKeyQFDHYIMXAPSBOE-LJQANCHMSA-N
XLogP4.20
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
The IUPAC name of (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine (CID 171471309) is (4S)-1'-[5-[5-(difluoromethyl)-2-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-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
The canonical SMILES for (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is N[C@@H]1c2ccnn2CC12CCN(c1cnc(Sc3cc(C(F)F)ccc3F)cn1)CC2.
What is the InChIKey of (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
The InChIKey is QFDHYIMXAPSBOE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21F3N6S/c22-14-2-1-13(20(23)24)9-16(14)31-18-11-26-17(10-27-18)29-7-4-21(5-8-29)12-30-15(19(21)25)3-6-28-30/h1-3,6,9-11,19-20H,4-5,7-8,12,25H2/t19-/m1/s1.
What are the key properties of (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine?
(4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine has a molecular weight of 446.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1'-[5-[5-(difluoromethyl)-2-fluorophenyl]sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine is sourced from PubChem (CID 171471309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).