N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C22H23FN6O2S — CID 126583860

IUPACN-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H]2CCN=[S@@]21=O
InChIInChI=1S/C22H23FN6O2S/c1-21(2)20(25)29-22(3,18-8-9-27-32(18,21)31)15-10-14(5-6-16(15)23)28-19(30)17-7-4-13(11-24)12-26-17/h4-7,10,12,18H,8-9H2,1-3H3,(H2,25,29)(H,28,30)/t18-,22+,32+/m0/s1
InChIKeyAVFCYKZPMDDXJT-MWFNXMJCSA-N
MW454.53 g/mol
LogP2.95
Rot. Bonds3

About N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 126583860) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID126583860
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC NameN-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H]2CCN=[S@@]21=O
InChIInChI=1S/C22H23FN6O2S/c1-21(2)20(25)29-22(3,18-8-9-27-32(18,21)31)15-10-14(5-6-16(15)23)28-19(30)17-7-4-13(11-24)12-26-17/h4-7,10,12,18H,8-9H2,1-3H3,(H2,25,29)(H,28,30)/t18-,22+,32+/m0/s1
InChIKeyAVFCYKZPMDDXJT-MWFNXMJCSA-N
XLogP2.95
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(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]-4-fluorophenyl]-2-methylpyrimidine-5-carboxamide
CID 126584187
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-2-methylpyrimidine-5-carboxamide
CID 163985065
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 126583823
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 126572930
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 72548198
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943
2-[3-[(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]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158456964
N-[6-[(1R,6R,7R)-9-amino-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-7-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 121278451
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126723414
N-[3-[(4R,5R,6S)-2-amino-6-(1,1-difluoroethyl)-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118440825
tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126584190

Frequently Asked Questions

What is the IUPAC name of N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 126583860) is N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)[C@@H]2CCN=[S@@]21=O.
What is the InChIKey of N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is AVFCYKZPMDDXJT-MWFNXMJCSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-21(2)20(25)29-22(3,18-8-9-27-32(18,21)31)15-10-14(5-6-16(15)23)28-19(30)17-7-4-13(11-24)12-26-17/h4-7,10,12,18H,8-9H2,1-3H3,(H2,25,29)(H,28,30)/t18-,22+,32+/m0/s1.
What are the key properties of N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(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]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 126583860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).