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

C21H25F2N5O2S — CID 126572930

IUPACN-[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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@H]2CCNS21O
InChIInChI=1S/C21H25F2N5O2S/c1-20(2)19(24)28-21(3,17-8-9-26-31(17,20)30)14-10-13(5-6-15(14)23)27-18(29)16-7-4-12(22)11-25-16/h4-7,10-11,17,26,30H,8-9H2,1-3H3,(H2,24,28)(H,27,29)/t17-,21+/m0/s1
InChIKeyHRTDWKKSEYFOGM-LAUBAEHRSA-N
MW449.53 g/mol
LogP3.53
Rot. Bonds3

About 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

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 (PubChem CID 126572930) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126572930
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC NameN-[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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@H]2CCNS21O
InChIInChI=1S/C21H25F2N5O2S/c1-20(2)19(24)28-21(3,17-8-9-26-31(17,20)30)14-10-13(5-6-15(14)23)27-18(29)16-7-4-12(22)11-25-16/h4-7,10-11,17,26,30H,8-9H2,1-3H3,(H2,24,28)(H,27,29)/t17-,21+/m0/s1
InChIKeyHRTDWKKSEYFOGM-LAUBAEHRSA-N
XLogP3.53
TPSA112.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
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
[(5R,6S)-5-[2-fluoro-5-[[5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carbonyl]amino]phenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 126572917
[(5R,6S)-5-[5-[(3,5-dimethylpyridine-2-carbonyl)amino]-2-fluorophenyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 126572923
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-(fluoromethoxy)pyridine-2-carboxamide
CID 121267997
N-[3-[(2S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 123976579
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 121268026
N-[3-(6-acetyl-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 78077554
N-[3-[(4aS)-3-amino-2-methyl-1,1,6-trioxo-7,7a-dihydro-5H-cyclopenta[e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 138722346
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@H]2CCNS21O.
What is the InChIKey of 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?
The InChIKey is HRTDWKKSEYFOGM-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-20(2)19(24)28-21(3,17-8-9-26-31(17,20)30)14-10-13(5-6-15(14)23)27-18(29)16-7-4-12(22)11-25-16/h4-7,10-11,17,26,30H,8-9H2,1-3H3,(H2,24,28)(H,27,29)/t17-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 449.53 g/mol, XLogP of 3.53, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126572930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).