N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide

C23H26ClN5O2S — CID 146485648

IUPACN-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc3nc(Cl)ccc3n1)CC2
InChIInChI=1S/C23H26ClN5O2S/c1-22(2,3)32(30)28-20-15-6-4-5-7-17(15)31-23(20)10-12-29(13-11-23)19-14-25-21-16(26-19)8-9-18(24)27-21/h4-9,14,20,28H,10-13H2,1-3H3/t20-,32?/m1/s1
InChIKeyAZIVGIGJTCYIRW-FTHRPBJHSA-N
MW472.01 g/mol
LogP4.20
Rot. Bonds3

About N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide

N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 146485648) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID146485648
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC NameN-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc3nc(Cl)ccc3n1)CC2
InChIInChI=1S/C23H26ClN5O2S/c1-22(2,3)32(30)28-20-15-6-4-5-7-17(15)31-23(20)10-12-29(13-11-23)19-14-25-21-16(26-19)8-9-18(24)27-21/h4-9,14,20,28H,10-13H2,1-3H3/t20-,32?/m1/s1
InChIKeyAZIVGIGJTCYIRW-FTHRPBJHSA-N
XLogP4.20
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide (CID 146485648) is N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]1c2ccccc2OC12CCN(c1cnc3nc(Cl)ccc3n1)CC2.
What is the InChIKey of N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AZIVGIGJTCYIRW-FTHRPBJHSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-22(2,3)32(30)28-20-15-6-4-5-7-17(15)31-23(20)10-12-29(13-11-23)19-14-25-21-16(26-19)8-9-18(24)27-21/h4-9,14,20,28H,10-13H2,1-3H3/t20-,32?/m1/s1.
What are the key properties of N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 472.01 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1'-(6-chloropyrido[2,3-b]pyrazin-2-yl)spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146485648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).