5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

C25H28BrFN6O3S — CID 178158192

IUPAC5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCn1cc(NC(=O)[C@H](C[C@@H]2CC[C@H](F)C2)NC(=O)c2ccc(CN3CCOc4ncc(Br)cc43)s2)cn1
InChIInChI=1S/C25H28BrFN6O3S/c1-32-13-18(12-29-32)30-23(34)20(9-15-2-3-17(27)8-15)31-24(35)22-5-4-19(37-22)14-33-6-7-36-25-21(33)10-16(26)11-28-25/h4-5,10-13,15,17,20H,2-3,6-9,14H2,1H3,(H,30,34)(H,31,35)/t15-,17+,20+/m1/s1
InChIKeyRZFXSIFDLVAJJK-SYNHAJSKSA-N
MW591.51 g/mol
LogP4.30
Rot. Bonds8

About 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 178158192) has the molecular formula C25H28BrFN6O3S and a molecular weight of 591.51 g/mol. Its IUPAC name is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID178158192
Molecular FormulaC25H28BrFN6O3S
Molecular Weight591.51 g/mol
Exact Mass590.11
IUPAC Name5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCn1cc(NC(=O)[C@H](C[C@@H]2CC[C@H](F)C2)NC(=O)c2ccc(CN3CCOc4ncc(Br)cc43)s2)cn1
InChIInChI=1S/C25H28BrFN6O3S/c1-32-13-18(12-29-32)30-23(34)20(9-15-2-3-17(27)8-15)31-24(35)22-5-4-19(37-22)14-33-6-7-36-25-21(33)10-16(26)11-28-25/h4-5,10-13,15,17,20H,2-3,6-9,14H2,1H3,(H,30,34)(H,31,35)/t15-,17+,20+/m1/s1
InChIKeyRZFXSIFDLVAJJK-SYNHAJSKSA-N
XLogP4.30
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 178158192) is 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is Cn1cc(NC(=O)[C@H](C[C@@H]2CC[C@H](F)C2)NC(=O)c2ccc(CN3CCOc4ncc(Br)cc43)s2)cn1.
What is the InChIKey of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is RZFXSIFDLVAJJK-SYNHAJSKSA-N. The full InChI is InChI=1S/C25H28BrFN6O3S/c1-32-13-18(12-29-32)30-23(34)20(9-15-2-3-17(27)8-15)31-24(35)22-5-4-19(37-22)14-33-6-7-36-25-21(33)10-16(26)11-28-25/h4-5,10-13,15,17,20H,2-3,6-9,14H2,1H3,(H,30,34)(H,31,35)/t15-,17+,20+/m1/s1.
What are the key properties of 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 591.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)methyl]-N-[(2S)-3-[(1S,3S)-3-fluorocyclopentyl]-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 178158192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).