N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide

C29H26Cl2N6OS — CID 177380213

IUPACN-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide
SMILESN[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4ncccc4Cl)c3Cl)cn1)CC2
InChIInChI=1S/C29H26Cl2N6OS/c30-20-7-4-12-33-26(20)28(38)36-21-8-3-9-22(25(21)31)39-24-17-34-23(16-35-24)37-13-10-29(11-14-37)15-18-5-1-2-6-19(18)27(29)32/h1-9,12,16-17,27H,10-11,13-15,32H2,(H,36,38)/t27-/m1/s1
InChIKeyZHIICWNXXLLDBD-HHHXNRCGSA-N
MW577.54 g/mol
LogP6.42
Rot. Bonds5

About N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide

N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide (PubChem CID 177380213) has the molecular formula C29H26Cl2N6OS and a molecular weight of 577.54 g/mol. Its IUPAC name is N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide
PubChem CID177380213
Molecular FormulaC29H26Cl2N6OS
Molecular Weight577.54 g/mol
Exact Mass576.13
IUPAC NameN-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide
SMILESN[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4ncccc4Cl)c3Cl)cn1)CC2
InChIInChI=1S/C29H26Cl2N6OS/c30-20-7-4-12-33-26(20)28(38)36-21-8-3-9-22(25(21)31)39-24-17-34-23(16-35-24)37-13-10-29(11-14-37)15-18-5-1-2-6-19(18)27(29)32/h1-9,12,16-17,27H,10-11,13-15,32H2,(H,36,38)/t27-/m1/s1
InChIKeyZHIICWNXXLLDBD-HHHXNRCGSA-N
XLogP6.42
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide (CID 177380213) is N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide is N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cccc(NC(=O)c4ncccc4Cl)c3Cl)cn1)CC2.
What is the InChIKey of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide?
The InChIKey is ZHIICWNXXLLDBD-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26Cl2N6OS/c30-20-7-4-12-33-26(20)28(38)36-21-8-3-9-22(25(21)31)39-24-17-34-23(16-35-24)37-13-10-29(11-14-37)15-18-5-1-2-6-19(18)27(29)32/h1-9,12,16-17,27H,10-11,13-15,32H2,(H,36,38)/t27-/m1/s1.
What are the key properties of N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide?
N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-chloropyridine-2-carboxamide is sourced from PubChem (CID 177380213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).