N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C69H96N18O9S3 — CID 158359835

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 158359835) has the molecular formula C69H96N18O9S3 and a molecular weight of 1417.84 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 158359835
• Molecular Formula: C69H96N18O9S3
• Molecular Weight: 1417.84 g/mol
• Exact Mass: 1416.68
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nc(C3CCCCN3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(C3CCCCN3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(C3CCCCN3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
• InChI: InChI=1S/3C23H32N6O3S/c3*1-15-13-23(2,3)29(14-15)21-16(10-11-18(26-21)17-7-4-5-12-25-17)22(30)28-33(31,32)20-9-6-8-19(24)27-20/h3*6,8-11,15,17,25H,4-5,7,12-14H2,1-3H3,(H2,24,27)(H,28,30)/t3*15-,17?/m000/s1
• InChIKey: GTIHRRRCABKGMW-MFQHJWGNSA-N
• XLogP: 7.85
• TPSA: 390.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1417.84
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 158359835) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C3CCCCN3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(C3CCCCN3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.C[C@@H]1CN(c2nc(C3CCCCN3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is GTIHRRRCABKGMW-MFQHJWGNSA-N. The full InChI is InChI=1S/3C23H32N6O3S/c3*1-15-13-23(2,3)29(14-15)21-16(10-11-18(26-21)17-7-4-5-12-25-17)22(30)28-33(31,32)20-9-6-8-19(24)27-20/h3*6,8-11,15,17,25H,4-5,7,12-14H2,1-3H3,(H2,24,27)(H,28,30)/t3*15-,17?/m000/s1.

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 1417.84 g/mol, XLogP of 7.85, 15 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-piperidin-2-yl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158359835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).