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

C78H111N15O12S3 — CID 161321184

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 161321184) has the molecular formula C78H111N15O12S3 and a molecular weight of 1547.04 g/mol. Its IUPAC name is N-[(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 Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 161321184
• Molecular Formula: C78H111N15O12S3
• Molecular Weight: 1547.04 g/mol
• Exact Mass: 1545.77
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1
• InChI: InChI=1S/3C26H37N5O4S/c3*1-25(2,3)20-10-9-18(24(32)30-36(33,34)22-8-6-7-21(27)29-22)23(28-20)31-14-11-19(26(31,4)5)17-12-15-35-16-13-17/h3*6-10,17,19H,11-16H2,1-5H3,(H2,27,29)(H,30,32)
• InChIKey: VKDYPSZHXVDHFJ-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 382.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.04
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[(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 N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 161321184) is N-[(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 N-[(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 N-[(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)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)n2)c(N2CCC(C3CCOCC3)C2(C)C)n1.

What is the InChIKey of N-[(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 VKDYPSZHXVDHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H37N5O4S/c3*1-25(2,3)20-10-9-18(24(32)30-36(33,34)22-8-6-7-21(27)29-22)23(28-20)31-14-11-19(26(31,4)5)17-12-15-35-16-13-17/h3*6-10,17,19H,11-16H2,1-5H3,(H2,27,29)(H,30,32).

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-2-[2,2-dimethyl-3-(oxan-4-yl)pyrrolidin-1-yl]pyridine-3-carboxamide?

N-[(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 1547.04 g/mol, XLogP of 10.52, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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 161321184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).