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

C23H26F3N7O3S — CID 121252642

IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-c3cc(C(F)(F)F)nn3C)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1
InChIInChI=1S/C23H26F3N7O3S/c1-13-11-22(2,3)33(12-13)20-14(21(34)31-37(35,36)17-6-5-9-28-19(17)27)7-8-15(29-20)16-10-18(23(24,25)26)30-32(16)4/h5-10,13H,11-12H2,1-4H3,(H2,27,28)(H,31,34)/t13-/m0/s1
InChIKeyXNYUWVHVISFXKQ-ZDUSSCGKSA-N
MW537.57 g/mol
LogP3.22
Rot. Bonds5

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

N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121252642) has the molecular formula C23H26F3N7O3S and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121252642
Molecular FormulaC23H26F3N7O3S
Molecular Weight537.57 g/mol
Exact Mass537.18
IUPAC NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(-c3cc(C(F)(F)F)nn3C)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1
InChIInChI=1S/C23H26F3N7O3S/c1-13-11-22(2,3)33(12-13)20-14(21(34)31-37(35,36)17-6-5-9-28-19(17)27)7-8-15(29-20)16-10-18(23(24,25)26)30-32(16)4/h5-10,13H,11-12H2,1-4H3,(H2,27,28)(H,31,34)/t13-/m0/s1
InChIKeyXNYUWVHVISFXKQ-ZDUSSCGKSA-N
XLogP3.22
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121252642) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-c3cc(C(F)(F)F)nn3C)ccc2C(=O)NS(=O)(=O)c2cccnc2N)C(C)(C)C1.
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is XNYUWVHVISFXKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26F3N7O3S/c1-13-11-22(2,3)33(12-13)20-14(21(34)31-37(35,36)17-6-5-9-28-19(17)27)7-8-15(29-20)16-10-18(23(24,25)26)30-32(16)4/h5-10,13H,11-12H2,1-4H3,(H2,27,28)(H,31,34)/t13-/m0/s1.
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121252642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).