5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C30H40N6O3S — CID 90645996

IUPAC5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(CCN(C)C)c4C)ccc32)cc1
InChIInChI=1S/C30H40N6O3S/c1-6-40(38,39)24-11-9-23(10-12-24)19-31-29(37)35-20-30(15-7-8-16-30)28-26(35)14-13-25(32-28)27-21(2)33-36(22(27)3)18-17-34(4)5/h9-14H,6-8,15-20H2,1-5H3,(H,31,37)
InChIKeyCNYMSXSSTWGYAM-UHFFFAOYSA-N
MW564.76 g/mol
LogP4.46
Rot. Bonds8

About 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90645996) has the molecular formula C30H40N6O3S and a molecular weight of 564.76 g/mol. Its IUPAC name is 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
PubChem CID90645996
Molecular FormulaC30H40N6O3S
Molecular Weight564.76 g/mol
Exact Mass564.29
IUPAC Name5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(CCN(C)C)c4C)ccc32)cc1
InChIInChI=1S/C30H40N6O3S/c1-6-40(38,39)24-11-9-23(10-12-24)19-31-29(37)35-20-30(15-7-8-16-30)28-26(35)14-13-25(32-28)27-21(2)33-36(22(27)3)18-17-34(4)5/h9-14H,6-8,15-20H2,1-5H3,(H,31,37)
InChIKeyCNYMSXSSTWGYAM-UHFFFAOYSA-N
XLogP4.46
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.76
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90645996) is 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3nc(-c4c(C)nn(CCN(C)C)c4C)ccc32)cc1.
What is the InChIKey of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is CNYMSXSSTWGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3S/c1-6-40(38,39)24-11-9-23(10-12-24)19-31-29(37)35-20-30(15-7-8-16-30)28-26(35)14-13-25(32-28)27-21(2)33-36(22(27)3)18-17-34(4)5/h9-14H,6-8,15-20H2,1-5H3,(H,31,37).
What are the key properties of 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 564.76 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90645996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).