1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide

C26H28N6O2 — CID 45166434

IUPAC1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1
InChIInChI=1S/C26H28N6O2/c1-2-31-13-5-7-19(31)15-28-25(33)20-16-29-32(24(20)17-9-10-17)26-27-12-11-21(30-26)23-14-18-6-3-4-8-22(18)34-23/h3-4,6,8,11-12,14,16-17,19H,2,5,7,9-10,13,15H2,1H3,(H,28,33)
InChIKeyABSGASSTGJDGNJ-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.17
Rot. Bonds7

About 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide

1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 45166434) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID45166434
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCCN1CCCC1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1
InChIInChI=1S/C26H28N6O2/c1-2-31-13-5-7-19(31)15-28-25(33)20-16-29-32(24(20)17-9-10-17)26-27-12-11-21(30-26)23-14-18-6-3-4-8-22(18)34-23/h3-4,6,8,11-12,14,16-17,19H,2,5,7,9-10,13,15H2,1H3,(H,28,33)
InChIKeyABSGASSTGJDGNJ-UHFFFAOYSA-N
XLogP4.17
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 44403150
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CID 49788931
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide (CID 45166434) is 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide is CCN1CCCC1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1.
What is the InChIKey of 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is ABSGASSTGJDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-2-31-13-5-7-19(31)15-28-25(33)20-16-29-32(24(20)17-9-10-17)26-27-12-11-21(30-26)23-14-18-6-3-4-8-22(18)34-23/h3-4,6,8,11-12,14,16-17,19H,2,5,7,9-10,13,15H2,1H3,(H,28,33).
What are the key properties of 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide?
1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 45166434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).