N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

C22H26FN5O5S — CID 153454371

IUPACN-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@H](C)[C@H]3C[C@@](C)(S(C)(=O)=O)C(N)=N4)c2)cn1
InChIInChI=1S/C22H26FN5O5S/c1-12-15-8-21(2,34(4,30)31)20(24)28-22(15,11-33-12)14-7-13(5-6-16(14)23)27-19(29)17-9-26-18(32-3)10-25-17/h5-7,9-10,12,15H,8,11H2,1-4H3,(H2,24,28)(H,27,29)/t12-,15-,21-,22-/m1/s1
InChIKeyQQCKTCXFVORBHB-MGMVOCMOSA-N
MW491.55 g/mol
LogP1.67
Rot. Bonds5

About N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 153454371) has the molecular formula C22H26FN5O5S and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID153454371
Molecular FormulaC22H26FN5O5S
Molecular Weight491.55 g/mol
Exact Mass491.16
IUPAC NameN-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@H](C)[C@H]3C[C@@](C)(S(C)(=O)=O)C(N)=N4)c2)cn1
InChIInChI=1S/C22H26FN5O5S/c1-12-15-8-21(2,34(4,30)31)20(24)28-22(15,11-33-12)14-7-13(5-6-16(14)23)27-19(29)17-9-26-18(32-3)10-25-17/h5-7,9-10,12,15H,8,11H2,1-4H3,(H2,24,28)(H,27,29)/t12-,15-,21-,22-/m1/s1
InChIKeyQQCKTCXFVORBHB-MGMVOCMOSA-N
XLogP1.67
TPSA145.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(3R)-5-amino-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122195837
N-[3-[(3S,4aS,5R,7aS)-2-amino-3-cyano-3,5-dimethyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide
CID 146414572
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-(5-amino-3-cyclopropyl-2-fluoro-2,6-dihydro-1,4-oxazin-3-yl)-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122512657
N-[3-[(2S,3R)-5-amino-3-methyl-2-(trifluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 122387737
N-[3-[(1S,3R)-5-amino-3,6,6-trimethyl-1-methylimino-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 135189905
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
N-[3-[(2S,5S)-6-amino-5-cyano-2-(difluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126733924
N-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-e][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 70557280

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide (CID 153454371) is N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@]34CO[C@H](C)[C@H]3C[C@@](C)(S(C)(=O)=O)C(N)=N4)c2)cn1.
What is the InChIKey of N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is QQCKTCXFVORBHB-MGMVOCMOSA-N. The full InChI is InChI=1S/C22H26FN5O5S/c1-12-15-8-21(2,34(4,30)31)20(24)28-22(15,11-33-12)14-7-13(5-6-16(14)23)27-19(29)17-9-26-18(32-3)10-25-17/h5-7,9-10,12,15H,8,11H2,1-4H3,(H2,24,28)(H,27,29)/t12-,15-,21-,22-/m1/s1.
What are the key properties of N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4aS,5R,7aS)-2-amino-3,5-dimethyl-3-methylsulfonyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 153454371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).