N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide

C27H32FN5O4S — CID 130203242

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
SMILESCC(C)COC1(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC4(CC4)C3)n2)C=CC=C(F)C1
InChIInChI=1S/C27H32FN5O4S/c1-18(2)16-37-27(10-4-5-19(28)15-27)21-9-8-20(24(30-21)33-14-13-26(17-33)11-12-26)25(34)32-38(35,36)23-7-3-6-22(29)31-23/h3-10,18H,11-17H2,1-2H3,(H2,29,31)(H,32,34)
InChIKeyYMXMKJMEMPBKSP-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.85
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide (PubChem CID 130203242) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
PubChem CID130203242
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide
SMILESCC(C)COC1(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC4(CC4)C3)n2)C=CC=C(F)C1
InChIInChI=1S/C27H32FN5O4S/c1-18(2)16-37-27(10-4-5-19(28)15-27)21-9-8-20(24(30-21)33-14-13-26(17-33)11-12-26)25(34)32-38(35,36)23-7-3-6-22(29)31-23/h3-10,18H,11-17H2,1-2H3,(H2,29,31)(H,32,34)
InChIKeyYMXMKJMEMPBKSP-UHFFFAOYSA-N
XLogP3.85
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide (CID 130203242) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide is CC(C)COC1(c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCC4(CC4)C3)n2)C=CC=C(F)C1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
The InChIKey is YMXMKJMEMPBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-18(2)16-37-27(10-4-5-19(28)15-27)21-9-8-20(24(30-21)33-14-13-26(17-33)11-12-26)25(34)32-38(35,36)23-7-3-6-22(29)31-23/h3-10,18H,11-17H2,1-2H3,(H2,29,31)(H,32,34).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.85, 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]-2-(5-azaspiro[2.4]heptan-5-yl)-6-[5-fluoro-1-(2-methylpropoxy)cyclohexa-2,4-dien-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 130203242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).