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

C21H25FN6O3 — CID 118669539

IUPAC5-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
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)ccc3O2)c(C(N)=O)c1N
InChIInChI=1S/C21H25FN6O3/c1-3-17(29)27-8-4-5-13(27)10-28-20(23)18(21(24)30)19(25-28)16-11-26(2)14-9-12(22)6-7-15(14)31-16/h3,6-7,9,13,16H,1,4-5,8,10-11,23H2,2H3,(H2,24,30)/t13-,16?/m0/s1
InChIKeyFIOBITPWRHWWMW-KNVGNIICSA-N
MW428.47 g/mol
LogP1.45
Rot. Bonds5

About 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

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 (PubChem CID 118669539) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID118669539
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name5-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
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)ccc3O2)c(C(N)=O)c1N
InChIInChI=1S/C21H25FN6O3/c1-3-17(29)27-8-4-5-13(27)10-28-20(23)18(21(24)30)19(25-28)16-11-26(2)14-9-12(22)6-7-15(14)31-16/h3,6-7,9,13,16H,1,4-5,8,10-11,23H2,2H3,(H2,24,30)/t13-,16?/m0/s1
InChIKeyFIOBITPWRHWWMW-KNVGNIICSA-N
XLogP1.45
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
CID 118669492
1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459226
1-[2-[[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130247050
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
(2R)-2-[(6-fluoroindazol-1-yl)methyl]pyrrolidine-1-carboxylic acid
CID 174215674
(1-prop-2-enoylpyrrolidin-2-yl)methyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 176700276
1-benzofuran-2-yl-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605865
(2-amino-4-fluorophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 63110422
1-(4-fluorophenyl)-2-[(2S)-1-(3-methyltriazole-4-carbonyl)pyrrolidin-2-yl]ethanone
CID 124740123
(2,4-difluorophenyl)-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 94813326
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95605939
2-(1-prop-2-enoylpiperidin-2-yl)ethyl acetate
CID 157364720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC[C@H]1Cn1nc(C2CN(C)c3cc(F)ccc3O2)c(C(N)=O)c1N.
What is the InChIKey of 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?
The InChIKey is FIOBITPWRHWWMW-KNVGNIICSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-3-17(29)27-8-4-5-13(27)10-28-20(23)18(21(24)30)19(25-28)16-11-26(2)14-9-12(22)6-7-15(14)31-16/h3,6-7,9,13,16H,1,4-5,8,10-11,23H2,2H3,(H2,24,30)/t13-,16?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.47 g/mol, XLogP of 1.45, 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-fluoro-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 118669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).