N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C23H30N5O4S+ — CID 140709432

IUPACN-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C3CCCCO3)ccc2C(=O)NS(=O)(=O)C2=NC(N)=[C+]C=C2)C(C)(C)C1
InChIInChI=1S/C23H29N5O4S/c1-15-13-23(2,3)28(14-15)21-16(10-11-17(25-21)18-7-4-5-12-32-18)22(29)27-33(30,31)20-9-6-8-19(24)26-20/h6,9-11,15,18H,4-5,7,12-14H2,1-3H3,(H2-,24,26,27,29)/p+1/t15-,18?/m0/s1
InChIKeyBNYSKYYEGCNMAS-BUSXIPJBSA-O
MW472.59 g/mol
LogP2.58
Rot. Bonds3

About N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 140709432) has the molecular formula C23H30N5O4S+ and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID140709432
Molecular FormulaC23H30N5O4S+
Molecular Weight472.59 g/mol
Exact Mass472.20
IUPAC NameN-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C3CCCCO3)ccc2C(=O)NS(=O)(=O)C2=NC(N)=[C+]C=C2)C(C)(C)C1
InChIInChI=1S/C23H29N5O4S/c1-15-13-23(2,3)28(14-15)21-16(10-11-17(25-21)18-7-4-5-12-32-18)22(29)27-33(30,31)20-9-6-8-19(24)26-20/h6,9-11,15,18H,4-5,7,12-14H2,1-3H3,(H2-,24,26,27,29)/p+1/t15-,18?/m0/s1
InChIKeyBNYSKYYEGCNMAS-BUSXIPJBSA-O
XLogP2.58
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

Preparation of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139399907
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-(1,2-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 150185238
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-[(2R)-1,2-dihydroxypropan-2-yl]pyridine-3-carboxamide
CID 153625451
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-[(2S)-1,2-dihydroxypropan-2-yl]pyridine-3-carboxamide
CID 153625485
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(tert-butylsulfamoyl)-2-pyridinyl]-6-[2,2-dimethyl-4-(trifluoromethyl)-1,3-dioxolan-4-yl]pyridine-3-carboxamide
CID 154942405
Preparation of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400131
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,4-trimethylpiperidin-1-yl)pyridine-3-carboxamide
CID 121250468
N-(6-aminopyridin-2-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250501
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121250546
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methoxy-2-pyridinyl)sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250560
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250584
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121250623

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 140709432) is N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C3CCCCO3)ccc2C(=O)NS(=O)(=O)C2=NC(N)=[C+]C=C2)C(C)(C)C1.
What is the InChIKey of N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is BNYSKYYEGCNMAS-BUSXIPJBSA-O. The full InChI is InChI=1S/C23H29N5O4S/c1-15-13-23(2,3)28(14-15)21-16(10-11-17(25-21)18-7-4-5-12-32-18)22(29)27-33(30,31)20-9-6-8-19(24)26-20/h6,9-11,15,18H,4-5,7,12-14H2,1-3H3,(H2-,24,26,27,29)/p+1/t15-,18?/m0/s1.
What are the key properties of N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3H-pyridin-3-ylium-6-yl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 140709432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).