N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C28H33FN6O4S — CID 138545796

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC34CCNC4)n2)c1
InChIInChI=1S/C28H33FN6O4S/c1-18(2)16-39-21-14-19(13-20(29)15-21)23-8-7-22(26(32-23)35-12-4-9-28(35)10-11-31-17-28)27(36)34-40(37,38)25-6-3-5-24(30)33-25/h3,5-8,13-15,18,31H,4,9-12,16-17H2,1-2H3,(H2,30,33)(H,34,36)
InChIKeyCAAUQWUZLHCTJQ-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.35
Rot. Bonds8

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 138545796) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
PubChem CID138545796
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC34CCNC4)n2)c1
InChIInChI=1S/C28H33FN6O4S/c1-18(2)16-39-21-14-19(13-20(29)15-21)23-8-7-22(26(32-23)35-12-4-9-28(35)10-11-31-17-28)27(36)34-40(37,38)25-6-3-5-24(30)33-25/h3,5-8,13-15,18,31H,4,9-12,16-17H2,1-2H3,(H2,30,33)(H,34,36)
InChIKeyCAAUQWUZLHCTJQ-UHFFFAOYSA-N
XLogP3.35
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.35
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]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 138545796) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC34CCNC4)n2)c1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is CAAUQWUZLHCTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-18(2)16-39-21-14-19(13-20(29)15-21)23-8-7-22(26(32-23)35-12-4-9-28(35)10-11-31-17-28)27(36)34-40(37,38)25-6-3-5-24(30)33-25/h3,5-8,13-15,18,31H,4,9-12,16-17H2,1-2H3,(H2,30,33)(H,34,36).
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 3.35, 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]-2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 138545796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).