N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C28H34N6O2S — CID 166673737

IUPACN-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCn1cnc(C#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NS(=O)C(C)(C)C)c(CO)n2)c1
InChIInChI=1S/C28H34N6O2S/c1-27(2,3)37(36)32-25-23-8-6-5-7-20(23)15-28(25)11-13-34(14-12-28)26-24(18-35)31-21(16-29-26)9-10-22-17-33(4)19-30-22/h5-8,16-17,19,25,32,35H,11-15,18H2,1-4H3/t25-,37?/m1/s1
InChIKeyDPRXMGOCSMNARC-JWPKJQAESA-N
MW518.69 g/mol
LogP3.04
Rot. Bonds4

About N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 166673737) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID166673737
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC NameN-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCn1cnc(C#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NS(=O)C(C)(C)C)c(CO)n2)c1
InChIInChI=1S/C28H34N6O2S/c1-27(2,3)37(36)32-25-23-8-6-5-7-20(23)15-28(25)11-13-34(14-12-28)26-24(18-35)31-21(16-29-26)9-10-22-17-33(4)19-30-22/h5-8,16-17,19,25,32,35H,11-15,18H2,1-4H3/t25-,37?/m1/s1
InChIKeyDPRXMGOCSMNARC-JWPKJQAESA-N
XLogP3.04
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 166673737) is N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is Cn1cnc(C#Cc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4NS(=O)C(C)(C)C)c(CO)n2)c1.
What is the InChIKey of N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DPRXMGOCSMNARC-JWPKJQAESA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-27(2,3)37(36)32-25-23-8-6-5-7-20(23)15-28(25)11-13-34(14-12-28)26-24(18-35)31-21(16-29-26)9-10-22-17-33(4)19-30-22/h5-8,16-17,19,25,32,35H,11-15,18H2,1-4H3/t25-,37?/m1/s1.
What are the key properties of N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 518.69 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[3-(hydroxymethyl)-5-[2-(1-methylimidazol-4-yl)ethynyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166673737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).