[3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol

C20H24F2N8OS — CID 170272503

IUPAC[3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)Cn2nccc2C3N)c(CO)nc1Sc1ccnn1C(F)F
InChIInChI=1S/C20H24F2N8OS/c1-12-18(32-15-3-7-25-30(15)19(21)22)27-13(10-31)17(26-12)28-8-4-20(5-9-28)11-29-14(16(20)23)2-6-24-29/h2-3,6-7,16,19,31H,4-5,8-11,23H2,1H3
InChIKeyCKQCVQIXIGUSIQ-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.52
Rot. Bonds5

About [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol

[3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol (PubChem CID 170272503) has the molecular formula C20H24F2N8OS and a molecular weight of 462.53 g/mol. Its IUPAC name is [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol
PubChem CID170272503
Molecular FormulaC20H24F2N8OS
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Name[3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)Cn2nccc2C3N)c(CO)nc1Sc1ccnn1C(F)F
InChIInChI=1S/C20H24F2N8OS/c1-12-18(32-15-3-7-25-30(15)19(21)22)27-13(10-31)17(26-12)28-8-4-20(5-9-28)11-29-14(16(20)23)2-6-24-29/h2-3,6-7,16,19,31H,4-5,8-11,23H2,1H3
InChIKeyCKQCVQIXIGUSIQ-UHFFFAOYSA-N
XLogP2.52
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol (CID 170272503) is [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)Cn2nccc2C3N)c(CO)nc1Sc1ccnn1C(F)F.
What is the InChIKey of [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol?
The InChIKey is CKQCVQIXIGUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8OS/c1-12-18(32-15-3-7-25-30(15)19(21)22)27-13(10-31)17(26-12)28-8-4-20(5-9-28)11-29-14(16(20)23)2-6-24-29/h2-3,6-7,16,19,31H,4-5,8-11,23H2,1H3.
What are the key properties of [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol?
[3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol has a molecular weight of 462.53 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminospiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-1'-yl)-6-[2-(difluoromethyl)pyrazol-3-yl]sulfanyl-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 170272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).