1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

C26H28N8O2 — CID 138491220

IUPAC1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28N8O2/c1-2-24(35)33-10-4-6-23(33)26(36)32-13-11-31(12-14-32)17-18-15-20-19(7-9-27-25(20)30-18)21-16-29-34-22(21)5-3-8-28-34/h2-3,5,7-9,15-16,23H,1,4,6,10-14,17H2,(H,27,30)/t23-/m0/s1
InChIKeyKFZHSFKSGFAJRH-QHCPKHFHSA-N
MW484.56 g/mol
LogP2.09
Rot. Bonds5

About 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 138491220) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID138491220
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIInChI=1S/C26H28N8O2/c1-2-24(35)33-10-4-6-23(33)26(36)32-13-11-31(12-14-32)17-18-15-20-19(7-9-27-25(20)30-18)21-16-29-34-22(21)5-3-8-28-34/h2-3,5,7-9,15-16,23H,1,4,6,10-14,17H2,(H,27,30)/t23-/m0/s1
InChIKeyKFZHSFKSGFAJRH-QHCPKHFHSA-N
XLogP2.09
TPSA102.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
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 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 138491220) is 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1.
What is the InChIKey of 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KFZHSFKSGFAJRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-2-24(35)33-10-4-6-23(33)26(36)32-13-11-31(12-14-32)17-18-15-20-19(7-9-27-25(20)30-18)21-16-29-34-22(21)5-3-8-28-34/h2-3,5,7-9,15-16,23H,1,4,6,10-14,17H2,(H,27,30)/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 484.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138491220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).