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

C28H37N7O3S — CID 175515809

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C)C3(C)C)n2)nc1NCC(C)C
InChIInChI=1S/C28H37N7O3S/c1-17(2)16-30-25-18(3)10-12-21(31-25)22-13-11-20(26(32-22)35-15-14-19(4)28(35,5)6)27(36)34-39(37,38)24-9-7-8-23(29)33-24/h7-13,17,19H,14-16H2,1-6H3,(H2,29,33)(H,30,31)(H,34,36)
InChIKeyKXGDVBWGHZJPAT-UHFFFAOYSA-N
MW551.72 g/mol
LogP4.24
Rot. Bonds8

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 175515809) has the molecular formula C28H37N7O3S and a molecular weight of 551.72 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID175515809
Molecular FormulaC28H37N7O3S
Molecular Weight551.72 g/mol
Exact Mass551.27
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C)C3(C)C)n2)nc1NCC(C)C
InChIInChI=1S/C28H37N7O3S/c1-17(2)16-30-25-18(3)10-12-21(31-25)22-13-11-20(26(32-22)35-15-14-19(4)28(35,5)6)27(36)34-39(37,38)24-9-7-8-23(29)33-24/h7-13,17,19H,14-16H2,1-6H3,(H2,29,33)(H,30,31)(H,34,36)
InChIKeyKXGDVBWGHZJPAT-UHFFFAOYSA-N
XLogP4.24
TPSA143.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 175515809) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is Cc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C)C3(C)C)n2)nc1NCC(C)C.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is KXGDVBWGHZJPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3S/c1-17(2)16-30-25-18(3)10-12-21(31-25)22-13-11-20(26(32-22)35-15-14-19(4)28(35,5)6)27(36)34-39(37,38)24-9-7-8-23(29)33-24/h7-13,17,19H,14-16H2,1-6H3,(H2,29,33)(H,30,31)(H,34,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 551.72 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[5-methyl-6-(2-methylpropylamino)-2-pyridinyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 175515809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).