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

C25H32F3N5O3S — CID 121251331

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C3CCC(C(F)(F)F)CC3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C25H32F3N5O3S/c1-15-13-24(2,3)33(14-15)22-18(23(34)32-37(35,36)21-6-4-5-20(29)31-21)11-12-19(30-22)16-7-9-17(10-8-16)25(26,27)28/h4-6,11-12,15-17H,7-10,13-14H2,1-3H3,(H2,29,31)(H,32,34)/t15-,16?,17?/m0/s1
InChIKeyWERQOLSDEWAYME-GTPINHCMSA-N
MW539.62 g/mol
LogP4.64
Rot. Bonds5

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251331) has the molecular formula C25H32F3N5O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251331
Molecular FormulaC25H32F3N5O3S
Molecular Weight539.62 g/mol
Exact Mass539.22
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C3CCC(C(F)(F)F)CC3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C25H32F3N5O3S/c1-15-13-24(2,3)33(14-15)22-18(23(34)32-37(35,36)21-6-4-5-20(29)31-21)11-12-19(30-22)16-7-9-17(10-8-16)25(26,27)28/h4-6,11-12,15-17H,7-10,13-14H2,1-3H3,(H2,29,31)(H,32,34)/t15-,16?,17?/m0/s1
InChIKeyWERQOLSDEWAYME-GTPINHCMSA-N
XLogP4.64
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251331) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C3CCC(C(F)(F)F)CC3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is WERQOLSDEWAYME-GTPINHCMSA-N. The full InChI is InChI=1S/C25H32F3N5O3S/c1-15-13-24(2,3)33(14-15)22-18(23(34)32-37(35,36)21-6-4-5-20(29)31-21)11-12-19(30-22)16-7-9-17(10-8-16)25(26,27)28/h4-6,11-12,15-17H,7-10,13-14H2,1-3H3,(H2,29,31)(H,32,34)/t15-,16?,17?/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(trifluoromethyl)cyclohexyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).