N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C28H34FN5O4S — CID 121250828

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C)C3(C)C)n2)c1
InChIInChI=1S/C28H34FN5O4S/c1-17(2)16-38-21-14-19(13-20(29)15-21)23-10-9-22(26(31-23)34-12-11-18(3)28(34,4)5)27(35)33-39(36,37)25-8-6-7-24(30)32-25/h6-10,13-15,17-18H,11-12,16H2,1-5H3,(H2,30,32)(H,33,35)
InChIKeyHRUWVVNYTOEPOA-UHFFFAOYSA-N
MW555.68 g/mol
LogP4.64
Rot. Bonds8

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250828) has the molecular formula C28H34FN5O4S and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
PubChem CID121250828
Molecular FormulaC28H34FN5O4S
Molecular Weight555.68 g/mol
Exact Mass555.23
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C)C3(C)C)n2)c1
InChIInChI=1S/C28H34FN5O4S/c1-17(2)16-38-21-14-19(13-20(29)15-21)23-10-9-22(26(31-23)34-12-11-18(3)28(34,4)5)27(35)33-39(36,37)25-8-6-7-24(30)32-25/h6-10,13-15,17-18H,11-12,16H2,1-5H3,(H2,30,32)(H,33,35)
InChIKeyHRUWVVNYTOEPOA-UHFFFAOYSA-N
XLogP4.64
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250828) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC(C)C3(C)C)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
The InChIKey is HRUWVVNYTOEPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S/c1-17(2)16-38-21-14-19(13-20(29)15-21)23-10-9-22(26(31-23)34-12-11-18(3)28(34,4)5)27(35)33-39(36,37)25-8-6-7-24(30)32-25/h6-10,13-15,17-18H,11-12,16H2,1-5H3,(H2,30,32)(H,33,35).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).