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

C29H22F3N7O2S — CID 123504750

IUPACN-[3-[2-benzamido-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
SMILESO=C(NC1=NC2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)CC2CS1)c1ccccc1
InChIInChI=1S/C29H22F3N7O2S/c30-20-10-23(32)24(33-11-20)26(41)36-22-8-4-7-18(9-22)29-16-39(27-34-12-21(31)13-35-27)14-19(29)15-42-28(38-29)37-25(40)17-5-2-1-3-6-17/h1-13,19H,14-16H2,(H,36,41)(H,37,38,40)
InChIKeyBUDDHIQMASVWNE-UHFFFAOYSA-N
MW589.60 g/mol
LogP4.41
Rot. Bonds5

About N-[3-[2-benzamido-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-[2-benzamido-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 123504750) has the molecular formula C29H22F3N7O2S and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[3-[2-benzamido-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-[2-benzamido-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 CID123504750
Molecular FormulaC29H22F3N7O2S
Molecular Weight589.60 g/mol
Exact Mass589.15
IUPAC NameN-[3-[2-benzamido-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]phenyl]-3,5-difluoropyridine-2-carboxamide
SMILESO=C(NC1=NC2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)CC2CS1)c1ccccc1
InChIInChI=1S/C29H22F3N7O2S/c30-20-10-23(32)24(33-11-20)26(41)36-22-8-4-7-18(9-22)29-16-39(27-34-12-21(31)13-35-27)14-19(29)15-42-28(38-29)37-25(40)17-5-2-1-3-6-17/h1-13,19H,14-16H2,(H,36,41)(H,37,38,40)
InChIKeyBUDDHIQMASVWNE-UHFFFAOYSA-N
XLogP4.41
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-benzamido-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-benzamido-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-[2-benzamido-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 123504750) is N-[3-[2-benzamido-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-[2-benzamido-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-[2-benzamido-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 O=C(NC1=NC2(c3cccc(NC(=O)c4ncc(F)cc4F)c3)CN(c3ncc(F)cn3)CC2CS1)c1ccccc1.
What is the InChIKey of N-[3-[2-benzamido-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 BUDDHIQMASVWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O2S/c30-20-10-23(32)24(33-11-20)26(41)36-22-8-4-7-18(9-22)29-16-39(27-34-12-21(31)13-35-27)14-19(29)15-42-28(38-29)37-25(40)17-5-2-1-3-6-17/h1-13,19H,14-16H2,(H,36,41)(H,37,38,40).
What are the key properties of N-[3-[2-benzamido-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-[2-benzamido-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 589.60 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-benzamido-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 123504750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).