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

C21H25F3N6O3S — CID 121268026

IUPACN-[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
SMILESCC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)[C@H]2CCNS21O
InChIInChI=1S/C21H25F3N6O3S/c1-20(2)18(25)30-21(3,14-8-9-27-34(14,20)32)16-12(22)5-7-15(28-16)29-17(31)13-6-4-11(10-26-13)33-19(23)24/h4-7,10,14,19,27,32H,8-9H2,1-3H3,(H2,25,30)(H,28,29,31)/t14-,21+/m1/s1
InChIKeyXKDSVUWVRRKYGP-SZNDQCEHSA-N
MW498.53 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 121268026) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID121268026
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC NameN-[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
SMILESCC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)[C@H]2CCNS21O
InChIInChI=1S/C21H25F3N6O3S/c1-20(2)18(25)30-21(3,14-8-9-27-34(14,20)32)16-12(22)5-7-15(28-16)29-17(31)13-6-4-11(10-26-13)33-19(23)24/h4-7,10,14,19,27,32H,8-9H2,1-3H3,(H2,25,30)(H,28,29,31)/t14-,21+/m1/s1
InChIKeyXKDSVUWVRRKYGP-SZNDQCEHSA-N
XLogP3.39
TPSA134.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[6-[(7R,8R)-10-amino-1-hydroxy-8,11,11-trimethyl-1λ4-thia-2,9-diazabicyclo[5.4.0]undec-9-en-8-yl]-5-fluoro-2-pyridinyl]-5-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121268076
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-cyano-3-methylpyridine-2-carboxamide
CID 121268091
6-[[6-[(6S,7R)-9-amino-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-7-yl]-5-fluoro-2-pyridinyl]carbamoyl]pyridine-3-carboxylic acid
CID 135309490
N-[6-[(1S,5R,6R)-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-(difluoromethoxy)pyrazine-2-carboxamide
CID 121278481
[(5R,6S)-5-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-3-yl]carbamic acid
CID 121268019
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-[6-[(1S,6S,7R)-9-amino-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-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121278428
[(6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-1-hydroxy-7,10,10-trimethyl-1λ4-thia-2,8-diazabicyclo[4.4.0]dec-8-en-9-yl]carbamic acid
CID 121268134
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-[6-[(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]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 145058770
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)[C@H]2CCNS21O.
What is the InChIKey of 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?
The InChIKey is XKDSVUWVRRKYGP-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-20(2)18(25)30-21(3,14-8-9-27-34(14,20)32)16-12(22)5-7-15(28-16)29-17(31)13-6-4-11(10-26-13)33-19(23)24/h4-7,10,14,19,27,32H,8-9H2,1-3H3,(H2,25,30)(H,28,29,31)/t14-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121268026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).