N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide

C28H26N8O2 — CID 138491337

IUPACN-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)c1
InChIInChI=1S/C28H26N8O2/c1-2-26(37)32-20-6-3-5-19(15-20)28(38)35-13-11-34(12-14-35)18-21-16-23-22(8-10-29-27(23)33-21)24-17-31-36-25(24)7-4-9-30-36/h2-10,15-17H,1,11-14,18H2,(H,29,33)(H,32,37)
InChIKeyCLKHZAFUFOHOBR-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.36
Rot. Bonds6

About N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide

N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 138491337) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID138491337
Molecular FormulaC28H26N8O2
Molecular Weight506.57 g/mol
Exact Mass506.22
IUPAC NameN-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)c1
InChIInChI=1S/C28H26N8O2/c1-2-26(37)32-20-6-3-5-19(15-20)28(38)35-13-11-34(12-14-35)18-21-16-23-22(8-10-29-27(23)33-21)24-17-31-36-25(24)7-4-9-30-36/h2-10,15-17H,1,11-14,18H2,(H,29,33)(H,32,37)
InChIKeyCLKHZAFUFOHOBR-UHFFFAOYSA-N
XLogP3.36
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 138491337) is N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)c1.
What is the InChIKey of N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is CLKHZAFUFOHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-2-26(37)32-20-6-3-5-19(15-20)28(38)35-13-11-34(12-14-35)18-21-16-23-22(8-10-29-27(23)33-21)24-17-31-36-25(24)7-4-9-30-36/h2-10,15-17H,1,11-14,18H2,(H,29,33)(H,32,37).
What are the key properties of N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 506.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 138491337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).