N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C22H18F5N5O2S — CID 118866670

IUPACN-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCc1cc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C#N)C[C@H]32)c1
InChIInChI=1S/C22H18F5N5O2S/c1-10-3-12(34-9-22(25,26)27)7-30-17(10)18(33)31-11-4-13(16(24)14(23)5-11)20(2)15-6-21(15,8-28)35-19(29)32-20/h3-5,7,15H,6,9H2,1-2H3,(H2,29,32)(H,31,33)/t15-,20+,21+/m0/s1
InChIKeyLXUCLJDXVBMDAL-IWMITWMQSA-N
MW511.48 g/mol
LogP4.42
Rot. Bonds5

About N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 118866670) has the molecular formula C22H18F5N5O2S and a molecular weight of 511.48 g/mol. Its IUPAC name is N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID118866670
Molecular FormulaC22H18F5N5O2S
Molecular Weight511.48 g/mol
Exact Mass511.11
IUPAC NameN-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESCc1cc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C#N)C[C@H]32)c1
InChIInChI=1S/C22H18F5N5O2S/c1-10-3-12(34-9-22(25,26)27)7-30-17(10)18(33)31-11-4-13(16(24)14(23)5-11)20(2)15-6-21(15,8-28)35-19(29)32-20/h3-5,7,15H,6,9H2,1-2H3,(H2,29,32)(H,31,33)/t15-,20+,21+/m0/s1
InChIKeyLXUCLJDXVBMDAL-IWMITWMQSA-N
XLogP4.42
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-chloro-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866098
N-[3-[(4S,6R)-2-amino-6-(fluoromethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488754
N-[3-[(1S,5S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488522
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-oxo-2-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 159273279
(1S,5S,6S)-3-amino-5-[2,3-difluoro-5-[2-(3-methyl-5-prop-2-ynoxy-2-pyridinyl)-2-oxoethyl]phenyl]-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carbonitrile
CID 157412428
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-[(2S)-but-3-yn-2-yl]oxy-3-methylpyridine-2-carboxamide
CID 118866266
N-[3-[(1S,5R,6S)-3-amino-1-(fluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866772
N-[3-[(1S,5S,6S)-3-amino-1-(difluoromethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 118866025
N-[3-[(1S,5S,6S)-1-cyano-5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-2,2,2-trifluoroacetamide
CID 118866889
N-[3-[(4S,6S)-2-amino-6-(methoxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
CID 126488600
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488613
N-[3-[(1S,5R,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 118866726

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 118866670) is N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is Cc1cc(OCC(F)(F)F)cnc1C(=O)Nc1cc(F)c(F)c([C@@]2(C)N=C(N)S[C@@]3(C#N)C[C@H]32)c1.
What is the InChIKey of N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is LXUCLJDXVBMDAL-IWMITWMQSA-N. The full InChI is InChI=1S/C22H18F5N5O2S/c1-10-3-12(34-9-22(25,26)27)7-30-17(10)18(33)31-11-4-13(16(24)14(23)5-11)20(2)15-6-21(15,8-28)35-19(29)32-20/h3-5,7,15H,6,9H2,1-2H3,(H2,29,32)(H,31,33)/t15-,20+,21+/m0/s1.
What are the key properties of N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 511.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5S,6S)-3-amino-1-cyano-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-3-methyl-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 118866670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).