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

C27H30F3N5O3S — CID 138545840

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncc(CCc3ccc(C(F)(F)F)cc3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C27H30F3N5O3S/c1-17-14-26(2,3)35(16-17)24-21(25(36)34-39(37,38)23-6-4-5-22(31)33-23)13-19(15-32-24)8-7-18-9-11-20(12-10-18)27(28,29)30/h4-6,9-13,15,17H,7-8,14,16H2,1-3H3,(H2,31,33)(H,34,36)
InChIKeyUQFMVCUCJSGSBM-UHFFFAOYSA-N
MW561.63 g/mol
LogP4.61
Rot. Bonds7

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

N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 138545840) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID138545840
Molecular FormulaC27H30F3N5O3S
Molecular Weight561.63 g/mol
Exact Mass561.20
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncc(CCc3ccc(C(F)(F)F)cc3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C27H30F3N5O3S/c1-17-14-26(2,3)35(16-17)24-21(25(36)34-39(37,38)23-6-4-5-22(31)33-23)13-19(15-32-24)8-7-18-9-11-20(12-10-18)27(28,29)30/h4-6,9-13,15,17H,7-8,14,16H2,1-3H3,(H2,31,33)(H,34,36)
InChIKeyUQFMVCUCJSGSBM-UHFFFAOYSA-N
XLogP4.61
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.61
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]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 138545840) is N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncc(CCc3ccc(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]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is UQFMVCUCJSGSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-17-14-26(2,3)35(16-17)24-21(25(36)34-39(37,38)23-6-4-5-22(31)33-23)13-19(15-32-24)8-7-18-9-11-20(12-10-18)27(28,29)30/h4-6,9-13,15,17H,7-8,14,16H2,1-3H3,(H2,31,33)(H,34,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 4.61, 7 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]-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 138545840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).