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

C22H19F2N7OS — CID 90424022

IUPACN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
SMILESNC1=NC[C@H]2CN(c3ncc(F)cn3)C[C@]2(c2cccc(NC(=O)c3ccc(F)cn3)c2)S1
InChIInChI=1S/C22H19F2N7OS/c23-15-4-5-18(26-8-15)19(32)30-17-3-1-2-13(6-17)22-12-31(21-28-9-16(24)10-29-21)11-14(22)7-27-20(25)33-22/h1-6,8-10,14H,7,11-12H2,(H2,25,27)(H,30,32)/t14-,22+/m0/s1
InChIKeyJTBBDFPQDDKLTF-RCDICMHDSA-N
MW467.51 g/mol
LogP2.80
Rot. Bonds4

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

N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 90424022) has the molecular formula C22H19F2N7OS and a molecular weight of 467.51 g/mol. Its IUPAC name is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
PubChem CID90424022
Molecular FormulaC22H19F2N7OS
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC NameN-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide
SMILESNC1=NC[C@H]2CN(c3ncc(F)cn3)C[C@]2(c2cccc(NC(=O)c3ccc(F)cn3)c2)S1
InChIInChI=1S/C22H19F2N7OS/c23-15-4-5-18(26-8-15)19(32)30-17-3-1-2-13(6-17)22-12-31(21-28-9-16(24)10-29-21)11-14(22)7-27-20(25)33-22/h1-6,8-10,14H,7,11-12H2,(H2,25,27)(H,30,32)/t14-,22+/m0/s1
InChIKeyJTBBDFPQDDKLTF-RCDICMHDSA-N
XLogP2.80
TPSA109.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide (CID 90424022) is N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-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-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide is NC1=NC[C@H]2CN(c3ncc(F)cn3)C[C@]2(c2cccc(NC(=O)c3ccc(F)cn3)c2)S1.
What is the InChIKey of N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
The InChIKey is JTBBDFPQDDKLTF-RCDICMHDSA-N. The full InChI is InChI=1S/C22H19F2N7OS/c23-15-4-5-18(26-8-15)19(32)30-17-3-1-2-13(6-17)22-12-31(21-28-9-16(24)10-29-21)11-14(22)7-27-20(25)33-22/h1-6,8-10,14H,7,11-12H2,(H2,25,27)(H,30,32)/t14-,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-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide?
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 467.51 g/mol, XLogP of 2.80, 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-e][1,3]thiazin-7a-yl]phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 90424022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).