1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide

C29H35N7O3S — CID 166823772

IUPAC1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCn3ccc(C(N)=O)n3)nc1CO)CC2
InChIInChI=1S/C29H35N7O3S/c1-28(2,3)40(39)34-25-22-9-5-4-7-20(22)17-29(25)11-15-35(16-12-29)27-24(19-37)32-21(18-31-27)8-6-13-36-14-10-23(33-36)26(30)38/h4-5,7,9-10,14,18,25,34,37H,11-13,15-17,19H2,1-3H3,(H2,30,38)/t25-,40?/m1/s1
InChIKeyPYIWFQZLSPJPCN-OFHKGUOFSA-N
MW561.71 g/mol
LogP2.25
Rot. Bonds6

About 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide

1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide (PubChem CID 166823772) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
PubChem CID166823772
Molecular FormulaC29H35N7O3S
Molecular Weight561.71 g/mol
Exact Mass561.25
IUPAC Name1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCn3ccc(C(N)=O)n3)nc1CO)CC2
InChIInChI=1S/C29H35N7O3S/c1-28(2,3)40(39)34-25-22-9-5-4-7-20(22)17-29(25)11-15-35(16-12-29)27-24(19-37)32-21(18-31-27)8-6-13-36-14-10-23(33-36)26(30)38/h4-5,7,9-10,14,18,25,34,37H,11-13,15-17,19H2,1-3H3,(H2,30,38)/t25-,40?/m1/s1
InChIKeyPYIWFQZLSPJPCN-OFHKGUOFSA-N
XLogP2.25
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide (CID 166823772) is 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide is CC(C)(C)S(=O)N[C@@H]1c2ccccc2CC12CCN(c1ncc(C#CCn3ccc(C(N)=O)n3)nc1CO)CC2.
What is the InChIKey of 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
The InChIKey is PYIWFQZLSPJPCN-OFHKGUOFSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-28(2,3)40(39)34-25-22-9-5-4-7-20(22)17-29(25)11-15-35(16-12-29)27-24(19-37)32-21(18-31-27)8-6-13-36-14-10-23(33-36)26(30)38/h4-5,7,9-10,14,18,25,34,37H,11-13,15-17,19H2,1-3H3,(H2,30,38)/t25-,40?/m1/s1.
What are the key properties of 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]pyrazole-3-carboxamide is sourced from PubChem (CID 166823772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).