N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C29H39N5O3S — CID 121254213

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CC4CCC3C4)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C29H39N5O3S/c1-17-15-29(5,6)34(16-17)26-22(27(35)33-38(36,37)24-9-7-8-23(30)31-24)14-21(25(32-26)28(2,3)4)20-13-18-10-11-19(20)12-18/h7-9,13-14,17-19H,10-12,15-16H2,1-6H3,(H2,30,31)(H,33,35)/t17-,18?,19?/m0/s1
InChIKeyUVTYOURHETWHDI-VIQWUECVSA-N
MW537.73 g/mol
LogP4.91
Rot. Bonds5

About N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121254213) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121254213
Molecular FormulaC29H39N5O3S
Molecular Weight537.73 g/mol
Exact Mass537.28
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CC4CCC3C4)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C29H39N5O3S/c1-17-15-29(5,6)34(16-17)26-22(27(35)33-38(36,37)24-9-7-8-23(30)31-24)14-21(25(32-26)28(2,3)4)20-13-18-10-11-19(20)12-18/h7-9,13-14,17-19H,10-12,15-16H2,1-6H3,(H2,30,31)(H,33,35)/t17-,18?,19?/m0/s1
InChIKeyUVTYOURHETWHDI-VIQWUECVSA-N
XLogP4.91
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121254213) is N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CC4CCC3C4)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-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is UVTYOURHETWHDI-VIQWUECVSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-17-15-29(5,6)34(16-17)26-22(27(35)33-38(36,37)24-9-7-8-23(30)31-24)14-21(25(32-26)28(2,3)4)20-13-18-10-11-19(20)12-18/h7-9,13-14,17-19H,10-12,15-16H2,1-6H3,(H2,30,31)(H,33,35)/t17-,18?,19?/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 537.73 g/mol, XLogP of 4.91, 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]-5-(2-bicyclo[2.2.1]hept-2-enyl)-6-tert-butyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121254213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).