4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

C26H37N5O4S — CID 121273421

IUPAC4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(S(=O)(=O)c2cccc(N)n2)c(C(N)=O)c(N2CCC(C3CCOCC3)C2(C)C)n1
InChIInChI=1S/C26H37N5O4S/c1-25(2,3)19-15-18(36(33,34)21-8-6-7-20(27)30-21)22(23(28)32)24(29-19)31-12-9-17(26(31,4)5)16-10-13-35-14-11-16/h6-8,15-17H,9-14H2,1-5H3,(H2,27,30)(H2,28,32)
InChIKeyLRYXUPUDHGGAQY-UHFFFAOYSA-N
MW515.68 g/mol
LogP3.32
Rot. Bonds5

About 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121273421) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121273421
Molecular FormulaC26H37N5O4S
Molecular Weight515.68 g/mol
Exact Mass515.26
IUPAC Name4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)c1cc(S(=O)(=O)c2cccc(N)n2)c(C(N)=O)c(N2CCC(C3CCOCC3)C2(C)C)n1
InChIInChI=1S/C26H37N5O4S/c1-25(2,3)19-15-18(36(33,34)21-8-6-7-20(27)30-21)22(23(28)32)24(29-19)31-12-9-17(26(31,4)5)16-10-13-35-14-11-16/h6-8,15-17H,9-14H2,1-5H3,(H2,27,30)(H2,28,32)
InChIKeyLRYXUPUDHGGAQY-UHFFFAOYSA-N
XLogP3.32
TPSA141.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 121273421) is 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)(C)c1cc(S(=O)(=O)c2cccc(N)n2)c(C(N)=O)c(N2CCC(C3CCOCC3)C2(C)C)n1.
What is the InChIKey of 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is LRYXUPUDHGGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-25(2,3)19-15-18(36(33,34)21-8-6-7-20(27)30-21)22(23(28)32)24(29-19)31-12-9-17(26(31,4)5)16-10-13-35-14-11-16/h6-8,15-17H,9-14H2,1-5H3,(H2,27,30)(H2,28,32).
What are the key properties of 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?
4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121273421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).