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

C26H35FN4O3 — CID 175664857

IUPAC(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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)cc3)cc21)C(C)(C)C
InChIInChI=1S/C26H35FN4O3/c1-16(28-7)23(33)29-22(25(2,3)4)24(34)31-15-26(5,6)19-12-21(32)30(14-20(19)31)13-17-8-10-18(27)11-9-17/h8-12,14,16,22,28H,13,15H2,1-7H3,(H,29,33)/t16-,22+/m0/s1
InChIKeyIOXDPORQGXSQNR-KSFYIVLOSA-N
MW470.59 g/mol
LogP2.80
Rot. Bonds6

About (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)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 175664857) has the molecular formula C26H35FN4O3 and a molecular weight of 470.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)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 CID175664857
Molecular FormulaC26H35FN4O3
Molecular Weight470.59 g/mol
Exact Mass470.27
IUPAC Name(2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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)cc3)cc21)C(C)(C)C
InChIInChI=1S/C26H35FN4O3/c1-16(28-7)23(33)29-22(25(2,3)4)24(34)31-15-26(5,6)19-12-21(32)30(14-20(19)31)13-17-8-10-18(27)11-9-17/h8-12,14,16,22,28H,13,15H2,1-7H3,(H,29,33)/t16-,22+/m0/s1
InChIKeyIOXDPORQGXSQNR-KSFYIVLOSA-N
XLogP2.80
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)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 175664857) is (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)cc3)cc21)C(C)(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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 IOXDPORQGXSQNR-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-16(28-7)23(33)29-22(25(2,3)4)24(34)31-15-26(5,6)19-12-21(32)30(14-20(19)31)13-17-8-10-18(27)11-9-17/h8-12,14,16,22,28H,13,15H2,1-7H3,(H,29,33)/t16-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[6-[(4-fluorophenyl)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-[(4-fluorophenyl)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 470.59 g/mol, XLogP of 2.80, 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-[(4-fluorophenyl)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 175664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).