N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide

C21H19ClFN5O4S — CID 71532736

About N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide

N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide (PubChem CID 71532736) has the molecular formula C21H19ClFN5O4S and a molecular weight of 491.93 g/mol. Its IUPAC name is N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide
• PubChem CID: 71532736
• Molecular Formula: C21H19ClFN5O4S
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.08
• IUPAC Name: N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide
• SMILES: C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3C#N)ccc2F)CS(=O)(=O)C2(CCOC2)C(N)=N1
• InChI: InChI=1S/C21H19ClFN5O4S/c1-20(11-33(30,31)21(19(25)28-20)4-5-32-10-21)15-7-14(2-3-16(15)23)27-18(29)17-12(8-24)6-13(22)9-26-17/h2-3,6-7,9H,4-5,10-11H2,1H3,(H2,25,28)(H,27,29)/t20-,21?/m0/s1
• InChIKey: QFEPQAYDRBVHMJ-BGERDNNASA-N
• XLogP: 2.16
• TPSA: 147.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide?

The IUPAC name of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide (CID 71532736) is N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3C#N)ccc2F)CS(=O)(=O)C2(CCOC2)C(N)=N1.

What is the InChIKey of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide?

The InChIKey is QFEPQAYDRBVHMJ-BGERDNNASA-N. The full InChI is InChI=1S/C21H19ClFN5O4S/c1-20(11-33(30,31)21(19(25)28-20)4-5-32-10-21)15-7-14(2-3-16(15)23)27-18(29)17-12(8-24)6-13(22)9-26-17/h2-3,6-7,9H,4-5,10-11H2,1H3,(H2,25,28)(H,27,29)/t20-,21?/m0/s1.

What are the key properties of N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide?

N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide has a molecular weight of 491.93 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide is sourced from PubChem (CID 71532736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).