(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one

C31H31N7O2 — CID 154614843

IUPAC(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cncc(C(=O)C2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C31H31N7O2/c1-37(2)12-4-5-24(39)14-20-13-23(18-32-17-20)30(40)22-8-7-21(15-22)28-16-26-25(9-11-33-31(26)36-28)27-19-35-38-29(27)6-3-10-34-38/h3-6,9-11,13,16-19,21-22H,7-8,12,14-15H2,1-2H3,(H,33,36)/b5-4+/t21-,22?/m0/s1
InChIKeyGTKUAXXLMVRSFT-LXYGBXETSA-N
MW533.64 g/mol
LogP4.66
Rot. Bonds9

About (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one (PubChem CID 154614843) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one
PubChem CID154614843
Molecular FormulaC31H31N7O2
Molecular Weight533.64 g/mol
Exact Mass533.25
IUPAC Name(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1cncc(C(=O)C2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1
InChIInChI=1S/C31H31N7O2/c1-37(2)12-4-5-24(39)14-20-13-23(18-32-17-20)30(40)22-8-7-21(15-22)28-16-26-25(9-11-33-31(26)36-28)27-19-35-38-29(27)6-3-10-34-38/h3-6,9-11,13,16-19,21-22H,7-8,12,14-15H2,1-2H3,(H,33,36)/b5-4+/t21-,22?/m0/s1
InChIKeyGTKUAXXLMVRSFT-LXYGBXETSA-N
XLogP4.66
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one?
The IUPAC name of (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one (CID 154614843) is (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one?
The canonical SMILES for (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1cncc(C(=O)C2CC[C@H](c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)c1.
What is the InChIKey of (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one?
The InChIKey is GTKUAXXLMVRSFT-LXYGBXETSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-37(2)12-4-5-24(39)14-20-13-23(18-32-17-20)30(40)22-8-7-21(15-22)28-16-26-25(9-11-33-31(26)36-28)27-19-35-38-29(27)6-3-10-34-38/h3-6,9-11,13,16-19,21-22H,7-8,12,14-15H2,1-2H3,(H,33,36)/b5-4+/t21-,22?/m0/s1.
What are the key properties of (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one?
(E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one has a molecular weight of 533.64 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(dimethylamino)-1-[5-[(3S)-3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclopentanecarbonyl]-3-pyridinyl]pent-3-en-2-one is sourced from PubChem (CID 154614843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).