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

C29H34FN5O4S — CID 138545795

IUPAC2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CCCC23CCNC3)n1
InChIInChI=1S/C29H34FN5O4S/c1-19(2)17-39-23-15-21(14-22(30)16-23)25-9-8-24(27(33-25)35-13-5-10-29(35)11-12-31-18-29)28(36)34-40(37,38)26-7-4-6-20(3)32-26/h4,6-9,14-16,19,31H,5,10-13,17-18H2,1-3H3,(H,34,36)
InChIKeyOHHJZHBPMGZLCD-UHFFFAOYSA-N
MW567.69 g/mol
LogP4.08
Rot. Bonds8

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

2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (PubChem CID 138545795) has the molecular formula C29H34FN5O4S and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
PubChem CID138545795
Molecular FormulaC29H34FN5O4S
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CCCC23CCNC3)n1
InChIInChI=1S/C29H34FN5O4S/c1-19(2)17-39-23-15-21(14-22(30)16-23)25-9-8-24(27(33-25)35-13-5-10-29(35)11-12-31-18-29)28(36)34-40(37,38)26-7-4-6-20(3)32-26/h4,6-9,14-16,19,31H,5,10-13,17-18H2,1-3H3,(H,34,36)
InChIKeyOHHJZHBPMGZLCD-UHFFFAOYSA-N
XLogP4.08
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The IUPAC name of 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide (CID 138545795) is 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3cc(F)cc(OCC(C)C)c3)nc2N2CCCC23CCNC3)n1.
What is the InChIKey of 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
The InChIKey is OHHJZHBPMGZLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O4S/c1-19(2)17-39-23-15-21(14-22(30)16-23)25-9-8-24(27(33-25)35-13-5-10-29(35)11-12-31-18-29)28(36)34-40(37,38)26-7-4-6-20(3)32-26/h4,6-9,14-16,19,31H,5,10-13,17-18H2,1-3H3,(H,34,36).
What are the key properties of 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide?
2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-diazaspiro[4.4]nonan-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(6-methyl-2-pyridinyl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 138545795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).