N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C29H38N6O5S — CID 121251463

IUPACN-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cnc1OCCOC(C)C
InChIInChI=1S/C29H38N6O5S/c1-18(2)39-12-13-40-28-20(4)14-21(16-32-28)23-10-9-22(26(33-23)35-17-19(3)15-29(35,5)6)27(36)34-41(37,38)24-8-7-11-31-25(24)30/h7-11,14,16,18-19H,12-13,15,17H2,1-6H3,(H2,30,31)(H,34,36)/t19-/m0/s1
InChIKeyMYMJZTLSYGEBGR-IBGZPJMESA-N
MW582.73 g/mol
LogP3.98
Rot. Bonds10

About N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121251463) has the molecular formula C29H38N6O5S and a molecular weight of 582.73 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID121251463
Molecular FormulaC29H38N6O5S
Molecular Weight582.73 g/mol
Exact Mass582.26
IUPAC NameN-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cnc1OCCOC(C)C
InChIInChI=1S/C29H38N6O5S/c1-18(2)39-12-13-40-28-20(4)14-21(16-32-28)23-10-9-22(26(33-23)35-17-19(3)15-29(35,5)6)27(36)34-41(37,38)24-8-7-11-31-25(24)30/h7-11,14,16,18-19H,12-13,15,17H2,1-6H3,(H2,30,31)(H,34,36)/t19-/m0/s1
InChIKeyMYMJZTLSYGEBGR-IBGZPJMESA-N
XLogP3.98
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.73
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121251463) is N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1cc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3N)c(N3C[C@@H](C)CC3(C)C)n2)cnc1OCCOC(C)C.
What is the InChIKey of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is MYMJZTLSYGEBGR-IBGZPJMESA-N. The full InChI is InChI=1S/C29H38N6O5S/c1-18(2)39-12-13-40-28-20(4)14-21(16-32-28)23-10-9-22(26(33-23)35-17-19(3)15-29(35,5)6)27(36)34-41(37,38)24-8-7-11-31-25(24)30/h7-11,14,16,18-19H,12-13,15,17H2,1-6H3,(H2,30,31)(H,34,36)/t19-/m0/s1.
What are the key properties of N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 582.73 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-propan-2-yloxyethoxy)-3-pyridinyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121251463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).