(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide

C29H29N9O2 — CID 154614835

IUPAC(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cncc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C29H29N9O2/c1-36(2)11-4-6-27(39)34-21-13-20(15-30-16-21)29(40)37-12-8-19(18-37)25-14-23-22(7-10-31-28(23)35-25)24-17-33-38-26(24)5-3-9-32-38/h3-7,9-10,13-17,19H,8,11-12,18H2,1-2H3,(H,31,35)(H,34,39)/b6-4+/t19-/m0/s1
InChIKeyGSZHLYTXWIDGHH-OQBYNLHGSA-N
MW535.61 g/mol
LogP3.35
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide

(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide (PubChem CID 154614835) has the molecular formula C29H29N9O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
PubChem CID154614835
Molecular FormulaC29H29N9O2
Molecular Weight535.61 g/mol
Exact Mass535.24
IUPAC Name(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cncc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C29H29N9O2/c1-36(2)11-4-6-27(39)34-21-13-20(15-30-16-21)29(40)37-12-8-19(18-37)25-14-23-22(7-10-31-28(23)35-25)24-17-33-38-26(24)5-3-9-32-38/h3-7,9-10,13-17,19H,8,11-12,18H2,1-2H3,(H,31,35)(H,34,39)/b6-4+/t19-/m0/s1
InChIKeyGSZHLYTXWIDGHH-OQBYNLHGSA-N
XLogP3.35
TPSA124.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide (CID 154614835) is (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cncc(C(=O)N2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
The InChIKey is GSZHLYTXWIDGHH-OQBYNLHGSA-N. The full InChI is InChI=1S/C29H29N9O2/c1-36(2)11-4-6-27(39)34-21-13-20(15-30-16-21)29(40)37-12-8-19(18-37)25-14-23-22(7-10-31-28(23)35-25)24-17-33-38-26(24)5-3-9-32-38/h3-7,9-10,13-17,19H,8,11-12,18H2,1-2H3,(H,31,35)(H,34,39)/b6-4+/t19-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide has a molecular weight of 535.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 154614835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).