N-[3-[(4aR)-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;hydrochloride

C22H19ClF3N7OS — CID 90402032

IUPACN-[3-[(4aR)-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;hydrochloride
SMILESCl.NC1=NC2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H18F3N7OS.ClH/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);1H/t13-,22?;/m0./s1
InChIKeyCRGXPYPTHNEZKT-GEEPNXPRSA-N
MW521.96 g/mol
LogP3.36
Rot. Bonds4

About N-[3-[(4aR)-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;hydrochloride

N-[3-[(4aR)-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;hydrochloride (PubChem CID 90402032) has the molecular formula C22H19ClF3N7OS and a molecular weight of 521.96 g/mol. Its IUPAC name is N-[3-[(4aR)-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;hydrochloride.

Molecular Properties

Compound NameN-[3-[(4aR)-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;hydrochloride
PubChem CID90402032
Molecular FormulaC22H19ClF3N7OS
Molecular Weight521.96 g/mol
Exact Mass521.10
IUPAC NameN-[3-[(4aR)-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;hydrochloride
SMILESCl.NC1=NC2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C22H18F3N7OS.ClH/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);1H/t13-,22?;/m0./s1
InChIKeyCRGXPYPTHNEZKT-GEEPNXPRSA-N
XLogP3.36
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(4aR)-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aR)-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;hydrochloride?
The IUPAC name of N-[3-[(4aR)-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;hydrochloride (CID 90402032) is N-[3-[(4aR)-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;hydrochloride.
What is the SMILES notation for N-[3-[(4aR)-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;hydrochloride?
The canonical SMILES for N-[3-[(4aR)-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;hydrochloride is Cl.NC1=NC2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of N-[3-[(4aR)-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;hydrochloride?
The InChIKey is CRGXPYPTHNEZKT-GEEPNXPRSA-N. The full InChI is InChI=1S/C22H18F3N7OS.ClH/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);1H/t13-,22?;/m0./s1.
What are the key properties of N-[3-[(4aR)-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;hydrochloride?
N-[3-[(4aR)-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;hydrochloride has a molecular weight of 521.96 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aR)-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;hydrochloride is sourced from PubChem (CID 90402032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).