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

C24H30F2N4O3 — CID 175664849

IUPAC(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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)N1CCc2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C
InChIInChI=1S/C24H30F2N4O3/c1-14(27-5)22(32)28-21(24(2,3)4)23(33)30-9-8-15-10-20(31)29(13-19(15)30)12-16-6-7-17(25)11-18(16)26/h6-7,10-11,13-14,21,27H,8-9,12H2,1-5H3,(H,28,32)/t14-,21+/m0/s1
InChIKeyRXOHLWJHZMWCHG-LHSJRXKWSA-N
MW460.53 g/mol
LogP2.20
Rot. Bonds6

About (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 175664849) has the molecular formula C24H30F2N4O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID175664849
Molecular FormulaC24H30F2N4O3
Molecular Weight460.53 g/mol
Exact Mass460.23
IUPAC Name(2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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)N1CCc2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C
InChIInChI=1S/C24H30F2N4O3/c1-14(27-5)22(32)28-21(24(2,3)4)23(33)30-9-8-15-10-20(31)29(13-19(15)30)12-16-6-7-17(25)11-18(16)26/h6-7,10-11,13-14,21,27H,8-9,12H2,1-5H3,(H,28,32)/t14-,21+/m0/s1
InChIKeyRXOHLWJHZMWCHG-LHSJRXKWSA-N
XLogP2.20
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 175664849) is (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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]-5-oxo-2,3-dihydropyrrolo[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]-5-oxo-2,3-dihydropyrrolo[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)N1CCc2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is RXOHLWJHZMWCHG-LHSJRXKWSA-N. The full InChI is InChI=1S/C24H30F2N4O3/c1-14(27-5)22(32)28-21(24(2,3)4)23(33)30-9-8-15-10-20(31)29(13-19(15)30)12-16-6-7-17(25)11-18(16)26/h6-7,10-11,13-14,21,27H,8-9,12H2,1-5H3,(H,28,32)/t14-,21+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[6-[(2,4-difluorophenyl)methyl]-5-oxo-2,3-dihydropyrrolo[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]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 460.53 g/mol, XLogP of 2.20, 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]-5-oxo-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 175664849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).