N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide

C22H24FN7O2S — CID 121278479

IUPACN-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)n1
InChIInChI=1S/C22H24FN7O2S/c1-12-9-13(10-24)11-26-17(12)19(31)29-16-6-5-14(23)18(28-16)22(4)15-7-8-27-33(15,32)21(2,3)20(25)30-22/h5-6,9,11,15H,7-8H2,1-4H3,(H2,25,30)(H,28,29,31)/t15-,22-,33+/m0/s1
InChIKeyLSCQPPWZVQBXPX-MTWDGSDZSA-N
MW469.55 g/mol
LogP2.65
Rot. Bonds3

About N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 121278479) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID121278479
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC NameN-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)n1
InChIInChI=1S/C22H24FN7O2S/c1-12-9-13(10-24)11-26-17(12)19(31)29-16-6-5-14(23)18(28-16)22(4)15-7-8-27-33(15,32)21(2,3)20(25)30-22/h5-6,9,11,15H,7-8H2,1-4H3,(H2,25,30)(H,28,29,31)/t15-,22-,33+/m0/s1
InChIKeyLSCQPPWZVQBXPX-MTWDGSDZSA-N
XLogP2.65
TPSA146.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 121278479) is N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)n1.
What is the InChIKey of N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is LSCQPPWZVQBXPX-MTWDGSDZSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-12-9-13(10-24)11-26-17(12)19(31)29-16-6-5-14(23)18(28-16)22(4)15-7-8-27-33(15,32)21(2,3)20(25)30-22/h5-6,9,11,15H,7-8H2,1-4H3,(H2,25,30)(H,28,29,31)/t15-,22-,33+/m0/s1.
What are the key properties of N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 121278479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).