N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide

C22H18F3N7OS — CID 86762785

IUPACN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H18F3N7OS/c23-14-5-17(25)18(27-6-14)19(33)30-16-3-1-2-12(4-16)22-11-32(21-28-7-15(24)8-29-21)9-13(22)10-34-20(26)31-22/h1-8,13H,9-11H2,(H2,26,31)(H,30,33)/t13-,22+/m0/s1
InChIKeyKEPOOTXKSNZTNN-WHEQGISXSA-N
MW485.50 g/mol
LogP2.93
Rot. Bonds4

About N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide

N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide (PubChem CID 86762785) has the molecular formula C22H18F3N7OS and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
PubChem CID86762785
Molecular FormulaC22H18F3N7OS
Molecular Weight485.50 g/mol
Exact Mass485.12
IUPAC NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
SMILESNC1=N[C@@]2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H18F3N7OS/c23-14-5-17(25)18(27-6-14)19(33)30-16-3-1-2-12(4-16)22-11-32(21-28-7-15(24)8-29-21)9-13(22)10-34-20(26)31-22/h1-8,13H,9-11H2,(H2,26,31)(H,30,33)/t13-,22+/m0/s1
InChIKeyKEPOOTXKSNZTNN-WHEQGISXSA-N
XLogP2.93
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide with MolForge

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Related Compounds

Olorofim
CID 91885568
LY3202626
CID 78210254
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-methoxy-pyrazine-2-carboxamide
CID 86762781
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-3,5-difluoropyridine-2-carboxamide
CID 86762789
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 90402017
N-[3-[(4aR,7aS)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 44198935
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 59374702
N-[3-[(6R)-8-amino-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 86293009
US9868738, Example 43
CID 118958876
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-fluoro-pyridine-2-carboxamide
CID 86762780
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 86762783
N-[3-[(4aR,7aS)-2-Amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluoro-phenyl]-5-cyano-pyridine-2-carboxamide hydrochloride
CID 86762787

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide (CID 86762785) is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide is NC1=N[C@@]2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide?
The InChIKey is KEPOOTXKSNZTNN-WHEQGISXSA-N. The full InChI is InChI=1S/C22H18F3N7OS/c23-14-5-17(25)18(27-6-14)19(33)30-16-3-1-2-12(4-16)22-11-32(21-28-7-15(24)8-29-21)9-13(22)10-34-20(26)31-22/h1-8,13H,9-11H2,(H2,26,31)(H,30,33)/t13-,22+/m0/s1.
What are the key properties of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide?
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide has a molecular weight of 485.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide is sourced from PubChem (CID 86762785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).