(E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide

C28H33FN6O4 — CID 163298530

IUPAC(E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OCCN(C)C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C28H33FN6O4/c1-34(2)14-6-9-23(36)35(3)15-16-39-22-17-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)37)33-21-8-5-7-19(29)27(21)38-4/h5-10,12,17,32-33H,11,13-16H2,1-4H3,(H,31,37)/b9-6+
InChIKeyWLQXZIZFNXCUCR-RMKNXTFCSA-N
MW536.61 g/mol
LogP3.21
Rot. Bonds11

About (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide (PubChem CID 163298530) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide
PubChem CID163298530
Molecular FormulaC28H33FN6O4
Molecular Weight536.61 g/mol
Exact Mass536.25
IUPAC Name(E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide
SMILESCOc1c(F)cccc1Nc1c(-c2ccncc2OCCN(C)C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
InChIInChI=1S/C28H33FN6O4/c1-34(2)14-6-9-23(36)35(3)15-16-39-22-17-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)37)33-21-8-5-7-19(29)27(21)38-4/h5-10,12,17,32-33H,11,13-16H2,1-4H3,(H,31,37)/b9-6+
InChIKeyWLQXZIZFNXCUCR-RMKNXTFCSA-N
XLogP3.21
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide (CID 163298530) is (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide is COc1c(F)cccc1Nc1c(-c2ccncc2OCCN(C)C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide?
The InChIKey is WLQXZIZFNXCUCR-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-34(2)14-6-9-23(36)35(3)15-16-39-22-17-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)37)33-21-8-5-7-19(29)27(21)38-4/h5-10,12,17,32-33H,11,13-16H2,1-4H3,(H,31,37)/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide has a molecular weight of 536.61 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-[[4-[3-(3-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-N-methylbut-2-enamide is sourced from PubChem (CID 163298530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).