N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H27F2N5O4S — CID 121250859

About N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250859) has the molecular formula C25H27F2N5O4S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121250859
• Molecular Formula: C25H27F2N5O4S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cc(F)c1F
• InChI: InChI=1S/C25H27F2N5O4S/c1-14-12-25(2,3)32(13-14)23-16(24(33)31-37(34,35)20-6-5-9-29-22(20)28)7-8-18(30-23)15-10-17(26)21(27)19(11-15)36-4/h5-11,14H,12-13H2,1-4H3,(H2,28,29)(H,31,33)/t14-/m0/s1
• InChIKey: AXZXQRHDGGWORQ-AWEZNQCLSA-N
• XLogP: 3.76
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250859) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is COc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cc(F)c1F.

What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is AXZXQRHDGGWORQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F2N5O4S/c1-14-12-25(2,3)32(13-14)23-16(24(33)31-37(34,35)20-6-5-9-29-22(20)28)7-8-18(30-23)15-10-17(26)21(27)19(11-15)36-4/h5-11,14H,12-13H2,1-4H3,(H2,28,29)(H,31,33)/t14-/m0/s1.

What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-difluoro-5-methoxyphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).