tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

C23H30F2N6O4 — CID 141478835

IUPACtert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2nn(CC3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2cc(F)c(F)cc21
InChIInChI=1S/C23H30F2N6O4/c1-23(2,3)35-22(33)30-7-5-6-12(30)10-31-20(26)18(21(27)32)19(28-31)17-11-29(4)15-8-13(24)14(25)9-16(15)34-17/h8-9,12,17H,5-7,10-11,26H2,1-4H3,(H2,27,32)
InChIKeyIUDBDBMLSSUVLS-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 141478835) has the molecular formula C23H30F2N6O4 and a molecular weight of 492.53 g/mol. Its IUPAC name is tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID141478835
Molecular FormulaC23H30F2N6O4
Molecular Weight492.53 g/mol
Exact Mass492.23
IUPAC Nametert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCN1CC(c2nn(CC3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2cc(F)c(F)cc21
InChIInChI=1S/C23H30F2N6O4/c1-23(2,3)35-22(33)30-7-5-6-12(30)10-31-20(26)18(21(27)32)19(28-31)17-11-29(4)15-8-13(24)14(25)9-16(15)34-17/h8-9,12,17H,5-7,10-11,26H2,1-4H3,(H2,27,32)
InChIKeyIUDBDBMLSSUVLS-UHFFFAOYSA-N
XLogP2.81
TPSA128.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669539
tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669541
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669545
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669561
1-[(2S)-2-[[4-acetyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-5-methylpyrazol-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118669594
tert-butyl (2S)-2-[[5-amino-4-cyano-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669606
tert-butyl (2S)-2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118669609
5-amino-3-(7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669611
5-amino-3-(8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669619
5-amino-3-(5-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
CID 118669640
Tert-butyl 2-[[5-amino-4-carbamoyl-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 141478844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 141478835) is tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is CN1CC(c2nn(CC3CCCN3C(=O)OC(C)(C)C)c(N)c2C(N)=O)Oc2cc(F)c(F)cc21.
What is the InChIKey of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IUDBDBMLSSUVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O4/c1-23(2,3)35-22(33)30-7-5-6-12(30)10-31-20(26)18(21(27)32)19(28-31)17-11-29(4)15-8-13(24)14(25)9-16(15)34-17/h8-9,12,17H,5-7,10-11,26H2,1-4H3,(H2,27,32).
What are the key properties of tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 492.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-amino-4-carbamoyl-3-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141478835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).