1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C21H22F2N4O3 — CID 118380536

IUPAC1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESN[C@H](C(=O)N1c2ncccc2CC1C(=O)Nc1c(F)cccc1F)C1CCOCC1
InChIInChI=1S/C21H22F2N4O3/c22-14-4-1-5-15(23)18(14)26-20(28)16-11-13-3-2-8-25-19(13)27(16)21(29)17(24)12-6-9-30-10-7-12/h1-5,8,12,16-17H,6-7,9-11,24H2,(H,26,28)/t16?,17-/m0/s1
InChIKeyWFCFGCMRRDGOHO-DJNXLDHESA-N
MW416.43 g/mol
LogP2.01
Rot. Bonds4

About 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 118380536) has the molecular formula C21H22F2N4O3 and a molecular weight of 416.43 g/mol. Its IUPAC name is 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID118380536
Molecular FormulaC21H22F2N4O3
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESN[C@H](C(=O)N1c2ncccc2CC1C(=O)Nc1c(F)cccc1F)C1CCOCC1
InChIInChI=1S/C21H22F2N4O3/c22-14-4-1-5-15(23)18(14)26-20(28)16-11-13-3-2-8-25-19(13)27(16)21(29)17(24)12-6-9-30-10-7-12/h1-5,8,12,16-17H,6-7,9-11,24H2,(H,26,28)/t16?,17-/m0/s1
InChIKeyWFCFGCMRRDGOHO-DJNXLDHESA-N
XLogP2.01
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluoro-6-methylphenyl)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552805
(2S)-N-(2,6-difluorophenyl)-1-[(2S)-2-[[(2S)-2-(ethylamino)butanoyl]amino]-3-methylbutanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 118400328
N-(2,6-difluorophenyl)-1-[3-methyl-2-[[(2S)-2-(methylamino)butanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552904
ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 131735271
2-amino-N-(2,3-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 120785988
2-amino-1-(1,3-dihydroisoindol-2-yl)-2-(oxan-4-yl)ethanone
CID 120792528
2-amino-N-(3,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 120782962
1-[2-[[(2S)-2-(ethylamino)propanoyl]amino]-3-methylbutanoyl]-N-phenyl-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
CID 126552908
2-amino-N-[2-(2,6-difluorophenyl)ethyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787345
2-amino-1-(4-fluorospiro[2H-indole-3,1'-cyclopentane]-1-yl)-2-(oxan-4-yl)ethanone
CID 120791268
2-amino-2-(oxan-4-yl)-N-(2,4,5-trifluorophenyl)acetamide;hydrochloride
CID 120786077
2-amino-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789561

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 118380536) is 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is N[C@H](C(=O)N1c2ncccc2CC1C(=O)Nc1c(F)cccc1F)C1CCOCC1.
What is the InChIKey of 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is WFCFGCMRRDGOHO-DJNXLDHESA-N. The full InChI is InChI=1S/C21H22F2N4O3/c22-14-4-1-5-15(23)18(14)26-20(28)16-11-13-3-2-8-25-19(13)27(16)21(29)17(24)12-6-9-30-10-7-12/h1-5,8,12,16-17H,6-7,9-11,24H2,(H,26,28)/t16?,17-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 416.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-2-(oxan-4-yl)acetyl]-N-(2,6-difluorophenyl)-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118380536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).