N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C24H30F3N5O4S — CID 175514871

About N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175514871) has the molecular formula C24H30F3N5O4S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 175514871
• Molecular Formula: C24H30F3N5O4S
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CCN(c2nc(-c3ccccc3OC(F)(F)F)ccc2C(=O)NS(=O)(=O)N2CC[C@H](N)C2)C1(C)C
• InChI: InChI=1S/C24H30F3N5O4S/c1-15-10-13-32(23(15,2)3)21-18(22(33)30-37(34,35)31-12-11-16(28)14-31)8-9-19(29-21)17-6-4-5-7-20(17)36-24(25,26)27/h4-9,15-16H,10-14,28H2,1-3H3,(H,30,33)/t15?,16-/m0/s1
• InChIKey: SPCABBSCIWTRHU-LYKKTTPLSA-N
• XLogP: 3.28
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175514871) is N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CCN(c2nc(-c3ccccc3OC(F)(F)F)ccc2C(=O)NS(=O)(=O)N2CC[C@H](N)C2)C1(C)C.

What is the InChIKey of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is SPCABBSCIWTRHU-LYKKTTPLSA-N. The full InChI is InChI=1S/C24H30F3N5O4S/c1-15-10-13-32(23(15,2)3)21-18(22(33)30-37(34,35)31-12-11-16(28)14-31)8-9-19(29-21)17-6-4-5-7-20(17)36-24(25,26)27/h4-9,15-16H,10-14,28H2,1-3H3,(H,30,33)/t15?,16-/m0/s1.

What are the key properties of N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-6-[2-(trifluoromethoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175514871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).