N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide

C21H21ClFN7O2S — CID 122662211

IUPACN-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1
InChIKeyPBUCOPSRJPMXJB-AUSOSSAASA-N
MW489.96 g/mol
LogP3.02
Rot. Bonds3

About N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide

N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (PubChem CID 122662211) has the molecular formula C21H21ClFN7O2S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
PubChem CID122662211
Molecular FormulaC21H21ClFN7O2S
Molecular Weight489.96 g/mol
Exact Mass489.11
IUPAC NameN-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
InChIInChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1
InChIKeyPBUCOPSRJPMXJB-AUSOSSAASA-N
XLogP3.02
TPSA136.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide (CID 122662211) is N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1.
What is the InChIKey of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
The InChIKey is PBUCOPSRJPMXJB-AUSOSSAASA-N. The full InChI is InChI=1S/C21H21ClFN7O2S/c1-21(12-33(32)27-6-2-3-7-30(33)20(25)29-21)15-9-14(4-5-17(15)23)28-19(31)18-16(22)8-13(10-24)11-26-18/h4-5,8-9,11H,2-3,6-7,12H2,1H3,(H2,25,29)(H,28,31)/t21-,33+/m0/s1.
What are the key properties of N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide?
N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 122662211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).