(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C26H34F2N4O3 — CID 175664852

IUPAC(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C
InChIInChI=1S/C26H34F2N4O3/c1-15(29-7)23(34)30-22(25(2,3)4)24(35)32-14-26(5,6)18-11-21(33)31(13-20(18)32)12-16-8-9-17(27)10-19(16)28/h8-11,13,15,22,29H,12,14H2,1-7H3,(H,30,34)/t15-,22+/m0/s1
InChIKeyVMJKIHXOXYMIQM-OYHNWAKOSA-N
MW488.58 g/mol
LogP2.94
Rot. Bonds6

About (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 175664852) has the molecular formula C26H34F2N4O3 and a molecular weight of 488.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID175664852
Molecular FormulaC26H34F2N4O3
Molecular Weight488.58 g/mol
Exact Mass488.26
IUPAC Name(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C
InChIInChI=1S/C26H34F2N4O3/c1-15(29-7)23(34)30-22(25(2,3)4)24(35)32-14-26(5,6)18-11-21(33)31(13-20(18)32)12-16-8-9-17(27)10-19(16)28/h8-11,13,15,22,29H,12,14H2,1-7H3,(H,30,34)/t15-,22+/m0/s1
InChIKeyVMJKIHXOXYMIQM-OYHNWAKOSA-N
XLogP2.94
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 175664852) is (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is VMJKIHXOXYMIQM-OYHNWAKOSA-N. The full InChI is InChI=1S/C26H34F2N4O3/c1-15(29-7)23(34)30-22(25(2,3)4)24(35)32-14-26(5,6)18-11-21(33)31(13-20(18)32)12-16-8-9-17(27)10-19(16)28/h8-11,13,15,22,29H,12,14H2,1-7H3,(H,30,34)/t15-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 488.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 175664852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).