5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide

C21H24F2N6O3 — CID 118669533

About 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide

5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 118669533) has the molecular formula C21H24F2N6O3 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
• PubChem CID: 118669533
• Molecular Formula: C21H24F2N6O3
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.19
• IUPAC Name: 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)c(F)cc3O2)c(C(N)=O)c1N
• InChI: InChI=1S/C21H24F2N6O3/c1-3-17(30)28-6-4-5-11(28)9-29-20(24)18(21(25)31)19(26-29)16-10-27(2)14-7-12(22)13(23)8-15(14)32-16/h3,7-8,11,16H,1,4-6,9-10,24H2,2H3,(H2,25,31)/t11-,16?/m0/s1
• InChIKey: IQKSNHNTYMALOR-CHPOKUKFSA-N
• XLogP: 1.59
• TPSA: 119.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide (CID 118669533) is 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)c(F)cc3O2)c(C(N)=O)c1N.

What is the InChIKey of 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?

The InChIKey is IQKSNHNTYMALOR-CHPOKUKFSA-N. The full InChI is InChI=1S/C21H24F2N6O3/c1-3-17(30)28-6-4-5-11(28)9-29-20(24)18(21(25)31)19(26-29)16-10-27(2)14-7-12(22)13(23)8-15(14)32-16/h3,7-8,11,16H,1,4-6,9-10,24H2,2H3,(H2,25,31)/t11-,16?/m0/s1.

What are the key properties of 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?

5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118669533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).