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

C29H41N5O3S — CID 121250500

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(/C=C/C3CCCC3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C29H41N5O3S/c1-19-17-29(5,6)34(18-19)26-22(27(35)33-38(36,37)24-13-9-12-23(30)31-24)16-21(25(32-26)28(2,3)4)15-14-20-10-7-8-11-20/h9,12-16,19-20H,7-8,10-11,17-18H2,1-6H3,(H2,30,31)(H,33,35)/b15-14+/t19-/m0/s1
InChIKeyIAEOKAJJKLRHSB-IQGVVSCOSA-N
MW539.75 g/mol
LogP5.30
Rot. Bonds6

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121250500) has the molecular formula C29H41N5O3S and a molecular weight of 539.75 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121250500
Molecular FormulaC29H41N5O3S
Molecular Weight539.75 g/mol
Exact Mass539.29
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(/C=C/C3CCCC3)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C29H41N5O3S/c1-19-17-29(5,6)34(18-19)26-22(27(35)33-38(36,37)24-13-9-12-23(30)31-24)16-21(25(32-26)28(2,3)4)15-14-20-10-7-8-11-20/h9,12-16,19-20H,7-8,10-11,17-18H2,1-6H3,(H2,30,31)(H,33,35)/b15-14+/t19-/m0/s1
InChIKeyIAEOKAJJKLRHSB-IQGVVSCOSA-N
XLogP5.30
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.75
LogP ≤ 55.30
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-[(E)-2-cyclopentylethenyl]-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-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121250500) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-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-[(E)-2-cyclopentylethenyl]-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-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C(C)(C)C)c(/C=C/C3CCCC3)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-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is IAEOKAJJKLRHSB-IQGVVSCOSA-N. The full InChI is InChI=1S/C29H41N5O3S/c1-19-17-29(5,6)34(18-19)26-22(27(35)33-38(36,37)24-13-9-12-23(30)31-24)16-21(25(32-26)28(2,3)4)15-14-20-10-7-8-11-20/h9,12-16,19-20H,7-8,10-11,17-18H2,1-6H3,(H2,30,31)(H,33,35)/b15-14+/t19-/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 539.75 g/mol, XLogP of 5.30, 6 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-[(E)-2-cyclopentylethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121250500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).