N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C25H27F3N6O3S — CID 121253146

IUPACN-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCc3cccc(C(F)(F)F)n3)n2)C(C)(C)C1
InChIInChI=1S/C25H27F3N6O3S/c1-16-13-24(2,3)34(15-16)22-18(8-6-12-29-22)23(35)33-38(36,37)21-11-5-10-20(32-21)30-14-17-7-4-9-19(31-17)25(26,27)28/h4-12,16H,13-15H2,1-3H3,(H,30,32)(H,33,35)
InChIKeyKSXLRICLVAVBIE-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.25
Rot. Bonds7

About N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121253146) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121253146
Molecular FormulaC25H27F3N6O3S
Molecular Weight548.59 g/mol
Exact Mass548.18
IUPAC NameN-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCc3cccc(C(F)(F)F)n3)n2)C(C)(C)C1
InChIInChI=1S/C25H27F3N6O3S/c1-16-13-24(2,3)34(15-16)22-18(8-6-12-29-22)23(35)33-38(36,37)21-11-5-10-20(32-21)30-14-17-7-4-9-19(31-17)25(26,27)28/h4-12,16H,13-15H2,1-3H3,(H,30,32)(H,33,35)
InChIKeyKSXLRICLVAVBIE-UHFFFAOYSA-N
XLogP4.25
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121253146) is N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCc3cccc(C(F)(F)F)n3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is KSXLRICLVAVBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-16-13-24(2,3)34(15-16)22-18(8-6-12-29-22)23(35)33-38(36,37)21-11-5-10-20(32-21)30-14-17-7-4-9-19(31-17)25(26,27)28/h4-12,16H,13-15H2,1-3H3,(H,30,32)(H,33,35).
What are the key properties of N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[6-(trifluoromethyl)-2-pyridinyl]methylamino]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121253146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).