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

C29H38F3N5O3S — CID 121251208

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CCC(C(F)(F)F)CC3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C29H38F3N5O3S/c1-17-15-28(5,6)37(16-17)25-21(26(38)36-41(39,40)23-9-7-8-22(33)34-23)14-20(24(35-25)27(2,3)4)18-10-12-19(13-11-18)29(30,31)32/h7-10,14,17,19H,11-13,15-16H2,1-6H3,(H2,33,34)(H,36,38)/t17-,19?/m0/s1
InChIKeyGYCVZVKUHWRRKT-KKFHFHRHSA-N
MW593.72 g/mol
LogP5.85
Rot. Bonds5

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251208) has the molecular formula C29H38F3N5O3S and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251208
Molecular FormulaC29H38F3N5O3S
Molecular Weight593.72 g/mol
Exact Mass593.26
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CCC(C(F)(F)F)CC3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C29H38F3N5O3S/c1-17-15-28(5,6)37(16-17)25-21(26(38)36-41(39,40)23-9-7-8-22(33)34-23)14-20(24(35-25)27(2,3)4)18-10-12-19(13-11-18)29(30,31)32/h7-10,14,17,19H,11-13,15-16H2,1-6H3,(H2,33,34)(H,36,38)/t17-,19?/m0/s1
InChIKeyGYCVZVKUHWRRKT-KKFHFHRHSA-N
XLogP5.85
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.85
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-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251208) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CCC(C(F)(F)F)CC3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GYCVZVKUHWRRKT-KKFHFHRHSA-N. The full InChI is InChI=1S/C29H38F3N5O3S/c1-17-15-28(5,6)37(16-17)25-21(26(38)36-41(39,40)23-9-7-8-22(33)34-23)14-20(24(35-25)27(2,3)4)18-10-12-19(13-11-18)29(30,31)32/h7-10,14,17,19H,11-13,15-16H2,1-6H3,(H2,33,34)(H,36,38)/t17-,19?/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 593.72 g/mol, XLogP of 5.85, 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-tert-butyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).