(2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide

C28H26N6O3S — CID 147693629

IUPAC(2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1S(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5nccnc5c4)CC3)n2)cc1
InChIInChI=1S/C28H26N6O3S/c29-26(35)24-4-2-16-34(24)38(37)20-9-6-18(7-10-20)21-3-1-5-25(32-21)33-27(36)28(12-13-28)19-8-11-22-23(17-19)31-15-14-30-22/h1,3,5-11,14-15,17,24H,2,4,12-13,16H2,(H2,29,35)(H,32,33,36)/t24-,38?/m1/s1
InChIKeyGRLJUTWSUGAAFS-WXKMRPJQSA-N
MW526.62 g/mol
LogP3.33
Rot. Bonds7

About (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide

(2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide (PubChem CID 147693629) has the molecular formula C28H26N6O3S and a molecular weight of 526.62 g/mol. Its IUPAC name is (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide
PubChem CID147693629
Molecular FormulaC28H26N6O3S
Molecular Weight526.62 g/mol
Exact Mass526.18
IUPAC Name(2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide
SMILESNC(=O)[C@H]1CCCN1S(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5nccnc5c4)CC3)n2)cc1
InChIInChI=1S/C28H26N6O3S/c29-26(35)24-4-2-16-34(24)38(37)20-9-6-18(7-10-20)21-3-1-5-25(32-21)33-27(36)28(12-13-28)19-8-11-22-23(17-19)31-15-14-30-22/h1,3,5-11,14-15,17,24H,2,4,12-13,16H2,(H2,29,35)(H,32,33,36)/t24-,38?/m1/s1
InChIKeyGRLJUTWSUGAAFS-WXKMRPJQSA-N
XLogP3.33
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide (CID 147693629) is (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide is NC(=O)[C@H]1CCCN1S(=O)c1ccc(-c2cccc(NC(=O)C3(c4ccc5nccnc5c4)CC3)n2)cc1.
What is the InChIKey of (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide?
The InChIKey is GRLJUTWSUGAAFS-WXKMRPJQSA-N. The full InChI is InChI=1S/C28H26N6O3S/c29-26(35)24-4-2-16-34(24)38(37)20-9-6-18(7-10-20)21-3-1-5-25(32-21)33-27(36)28(12-13-28)19-8-11-22-23(17-19)31-15-14-30-22/h1,3,5-11,14-15,17,24H,2,4,12-13,16H2,(H2,29,35)(H,32,33,36)/t24-,38?/m1/s1.
What are the key properties of (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide?
(2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide has a molecular weight of 526.62 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[6-[(1-quinoxalin-6-ylcyclopropanecarbonyl)amino]-2-pyridinyl]phenyl]sulfinylpyrrolidine-2-carboxamide is sourced from PubChem (CID 147693629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).