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

C28H35N5O3S — CID 121252330

IUPACN-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3cccc(C(C)(C)C)c3)n2)C(C)(C)C1
InChIInChI=1S/C28H35N5O3S/c1-19-17-28(5,6)33(18-19)25-22(12-9-15-29-25)26(34)32-37(35,36)24-14-8-13-23(31-24)30-21-11-7-10-20(16-21)27(2,3)4/h7-16,19H,17-18H2,1-6H3,(H,30,31)(H,32,34)
InChIKeyKRJFITLNDXWOJL-UHFFFAOYSA-N
MW521.69 g/mol
LogP5.26
Rot. Bonds6

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

N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121252330) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121252330
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC NameN-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3cccc(C(C)(C)C)c3)n2)C(C)(C)C1
InChIInChI=1S/C28H35N5O3S/c1-19-17-28(5,6)33(18-19)25-22(12-9-15-29-25)26(34)32-37(35,36)24-14-8-13-23(31-24)30-21-11-7-10-20(16-21)27(2,3)4/h7-16,19H,17-18H2,1-6H3,(H,30,31)(H,32,34)
InChIKeyKRJFITLNDXWOJL-UHFFFAOYSA-N
XLogP5.26
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121252330) is N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(Nc3cccc(C(C)(C)C)c3)n2)C(C)(C)C1.
What is the InChIKey of N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is KRJFITLNDXWOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19-17-28(5,6)33(18-19)25-22(12-9-15-29-25)26(34)32-37(35,36)24-14-8-13-23(31-24)30-21-11-7-10-20(16-21)27(2,3)4/h7-16,19H,17-18H2,1-6H3,(H,30,31)(H,32,34).
What are the key properties of N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-tert-butylanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121252330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).