5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide

C18H23FN6O2 — CID 118669545

IUPAC5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCN1CC(c2nn(C[C@@H]3CCCN3)c(N)c2C(N)=O)Oc2ccc(F)cc21
InChIInChI=1S/C18H23FN6O2/c1-24-9-14(27-13-5-4-10(19)7-12(13)24)16-15(18(21)26)17(20)25(23-16)8-11-3-2-6-22-11/h4-5,7,11,14,22H,2-3,6,8-9,20H2,1H3,(H2,21,26)/t11-,14?/m0/s1
InChIKeyMKVPGMYWAMVUEK-ZSOXZCCMSA-N
MW374.42 g/mol
LogP1.03
Rot. Bonds4

About 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide

5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide (PubChem CID 118669545) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-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)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
PubChem CID118669545
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC Name5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide
SMILESCN1CC(c2nn(C[C@@H]3CCCN3)c(N)c2C(N)=O)Oc2ccc(F)cc21
InChIInChI=1S/C18H23FN6O2/c1-24-9-14(27-13-5-4-10(19)7-12(13)24)16-15(18(21)26)17(20)25(23-16)8-11-3-2-6-22-11/h4-5,7,11,14,22H,2-3,6,8-9,20H2,1H3,(H2,21,26)/t11-,14?/m0/s1
InChIKeyMKVPGMYWAMVUEK-ZSOXZCCMSA-N
XLogP1.03
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(5,7-Dimethyl-4-oxopyrazolo[5,4-d]triazin-3-yl)-7-fluoro-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 25138844
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
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
5-Amino-3-[3-fluoro-4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 138597210

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)-pyrrolidin-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)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide (CID 118669545) is 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-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)-pyrrolidin-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)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide is CN1CC(c2nn(C[C@@H]3CCCN3)c(N)c2C(N)=O)Oc2ccc(F)cc21.
What is the InChIKey of 5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is MKVPGMYWAMVUEK-ZSOXZCCMSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-24-9-14(27-13-5-4-10(19)7-12(13)24)16-15(18(21)26)17(20)25(23-16)8-11-3-2-6-22-11/h4-5,7,11,14,22H,2-3,6,8-9,20H2,1H3,(H2,21,26)/t11-,14?/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)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide?
5-amino-3-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1-[[(2S)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 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)-pyrrolidin-2-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118669545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).