7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide

C26H22FN5O3 — CID 164626111

IUPAC7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
SMILESCC#CC(=O)N1CCC(c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)nc23)C1
InChIInChI=1S/C26H22FN5O3/c1-2-3-22(33)31-13-12-17(15-31)21-14-29-32-24(25(28)34)23(30-26(21)32)16-4-8-19(9-5-16)35-20-10-6-18(27)7-11-20/h4-11,14,17,29H,12-13,15H2,1H3,(H2,28,34)
InChIKeyREDIXNPYYCQHDH-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.70
Rot. Bonds5

About 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide

7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide (PubChem CID 164626111) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

Compound Name7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
PubChem CID164626111
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
SMILESCC#CC(=O)N1CCC(c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)nc23)C1
InChIInChI=1S/C26H22FN5O3/c1-2-3-22(33)31-13-12-17(15-31)21-14-29-32-24(25(28)34)23(30-26(21)32)16-4-8-19(9-5-16)35-20-10-6-18(27)7-11-20/h4-11,14,17,29H,12-13,15H2,1H3,(H2,28,34)
InChIKeyREDIXNPYYCQHDH-UHFFFAOYSA-N
XLogP3.70
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
The IUPAC name of 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide (CID 164626111) is 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide.
What is the SMILES notation for 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
The canonical SMILES for 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide is CC#CC(=O)N1CCC(c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccc(F)cc5)cc4)nc23)C1.
What is the InChIKey of 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
The InChIKey is REDIXNPYYCQHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-2-3-22(33)31-13-12-17(15-31)21-14-29-32-24(25(28)34)23(30-26(21)32)16-4-8-19(9-5-16)35-20-10-6-18(27)7-11-20/h4-11,14,17,29H,12-13,15H2,1H3,(H2,28,34).
What are the key properties of 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 164626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).