N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C32H37N7O2S — CID 166823773

IUPACN-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCn3ncc4ccc(N)cc43)nc1CO)CC2
InChIInChI=1S/C32H37N7O2S/c1-31(2,3)42(41)37-29-26-9-5-4-7-22(26)18-32(29)12-15-38(16-13-32)30-27(21-40)36-25(20-34-30)8-6-14-39-28-17-24(33)11-10-23(28)19-35-39/h4-5,7,9-11,17,19-20,29,37,40H,12-16,18,21,33H2,1-3H3/t29-,42?/m1/s1
InChIKeyDVUHYBMJYMEPML-MRQBGNCASA-N
MW583.76 g/mol
LogP3.89
Rot. Bonds5

About N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 166823773) has the molecular formula C32H37N7O2S and a molecular weight of 583.76 g/mol. Its IUPAC name is N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID166823773
Molecular FormulaC32H37N7O2S
Molecular Weight583.76 g/mol
Exact Mass583.27
IUPAC NameN-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCn3ncc4ccc(N)cc43)nc1CO)CC2
InChIInChI=1S/C32H37N7O2S/c1-31(2,3)42(41)37-29-26-9-5-4-7-22(26)18-32(29)12-15-38(16-13-32)30-27(21-40)36-25(20-34-30)8-6-14-39-28-17-24(33)11-10-23(28)19-35-39/h4-5,7,9-11,17,19-20,29,37,40H,12-16,18,21,33H2,1-3H3/t29-,42?/m1/s1
InChIKeyDVUHYBMJYMEPML-MRQBGNCASA-N
XLogP3.89
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.76
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 166823773) is N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)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'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCn3ncc4ccc(N)cc43)nc1CO)CC2.
What is the InChIKey of N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is DVUHYBMJYMEPML-MRQBGNCASA-N. The full InChI is InChI=1S/C32H37N7O2S/c1-31(2,3)42(41)37-29-26-9-5-4-7-22(26)18-32(29)12-15-38(16-13-32)30-27(21-40)36-25(20-34-30)8-6-14-39-28-17-24(33)11-10-23(28)19-35-39/h4-5,7,9-11,17,19-20,29,37,40H,12-16,18,21,33H2,1-3H3/t29-,42?/m1/s1.
What are the key properties of N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 583.76 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[5-[3-(6-aminoindazol-1-yl)prop-1-ynyl]-3-(hydroxymethyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166823773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).