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

C20H22F3N7O3S — CID 121278481

IUPACN-[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
SMILESCC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3cnc(OC(F)F)cn3)ccc2F)[C@H]2CCN=[S@]21=O
InChIInChI=1S/C20H22F3N7O3S/c1-19(2)17(24)30-20(3,12-6-7-27-34(12,19)32)15-10(21)4-5-13(28-15)29-16(31)11-8-26-14(9-25-11)33-18(22)23/h4-5,8-9,12,18H,6-7H2,1-3H3,(H2,24,30)(H,28,29,31)/t12-,20+,34+/m1/s1
InChIKeyUDHHPEOBCFZHGX-NLSCHCKGSA-N
MW497.50 g/mol
LogP2.47
Rot. Bonds5

About 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

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 (PubChem CID 121278481) has the molecular formula C20H22F3N7O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID121278481
Molecular FormulaC20H22F3N7O3S
Molecular Weight497.50 g/mol
Exact Mass497.15
IUPAC NameN-[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
SMILESCC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3cnc(OC(F)F)cn3)ccc2F)[C@H]2CCN=[S@]21=O
InChIInChI=1S/C20H22F3N7O3S/c1-19(2)17(24)30-20(3,12-6-7-27-34(12,19)32)15-10(21)4-5-13(28-15)29-16(31)11-8-26-14(9-25-11)33-18(22)23/h4-5,8-9,12,18H,6-7H2,1-3H3,(H2,24,30)(H,28,29,31)/t12-,20+,34+/m1/s1
InChIKeyUDHHPEOBCFZHGX-NLSCHCKGSA-N
XLogP2.47
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
tert-butyl N-[(1S,6R,7R)-7-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278529
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
2-[6-[(1S,6R,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]-1-(5-methoxypyrazin-2-yl)ethanone
CID 157213285
tert-butyl N-[(1R,6R,7R)-7-[6-[[5-(2,2-difluoroethoxy)pyrazine-2-carbonyl]amino]-3-fluoro-2-pyridinyl]-4,4-difluoro-7,10,10-trimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,8-dien-9-yl]carbamate
CID 121278591
2-[6-[(1R,7S,8R)-10-amino-8,11,11-trimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,9-dien-8-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 160581693
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
[(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-[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
tert-butyl N-[(1R,5R,6S)-5-[6-[(3-chloro-5-fluoropyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 121278587

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(N)=N[C@](C)(c2nc(NC(=O)c3cnc(OC(F)F)cn3)ccc2F)[C@H]2CCN=[S@]21=O.
What is the InChIKey of 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?
The InChIKey is UDHHPEOBCFZHGX-NLSCHCKGSA-N. The full InChI is InChI=1S/C20H22F3N7O3S/c1-19(2)17(24)30-20(3,12-6-7-27-34(12,19)32)15-10(21)4-5-13(28-15)29-16(31)11-8-26-14(9-25-11)33-18(22)23/h4-5,8-9,12,18H,6-7H2,1-3H3,(H2,24,30)(H,28,29,31)/t12-,20+,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121278481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).