2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C28H36N8O3S — CID 171663851

IUPAC2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCOCCn1cc(-c2cn3ncc(C(=O)Nc4cc(NC(=O)CCN5CCCC5C(C)C)cnc4C)c3s2)cn1
InChIInChI=1S/C28H36N8O3S/c1-18(2)24-6-5-8-34(24)9-7-26(37)32-21-12-23(19(3)29-14-21)33-27(38)22-15-31-36-17-25(40-28(22)36)20-13-30-35(16-20)10-11-39-4/h12-18,24H,5-11H2,1-4H3,(H,32,37)(H,33,38)
InChIKeyFABUASFIDHUSGJ-UHFFFAOYSA-N
MW564.72 g/mol
LogP4.31
Rot. Bonds11

About 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 171663851) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
PubChem CID171663851
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC Name2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
SMILESCOCCn1cc(-c2cn3ncc(C(=O)Nc4cc(NC(=O)CCN5CCCC5C(C)C)cnc4C)c3s2)cn1
InChIInChI=1S/C28H36N8O3S/c1-18(2)24-6-5-8-34(24)9-7-26(37)32-21-12-23(19(3)29-14-21)33-27(38)22-15-31-36-17-25(40-28(22)36)20-13-30-35(16-20)10-11-39-4/h12-18,24H,5-11H2,1-4H3,(H,32,37)(H,33,38)
InChIKeyFABUASFIDHUSGJ-UHFFFAOYSA-N
XLogP4.31
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The IUPAC name of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 171663851) is 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.
What is the SMILES notation for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The canonical SMILES for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is COCCn1cc(-c2cn3ncc(C(=O)Nc4cc(NC(=O)CCN5CCCC5C(C)C)cnc4C)c3s2)cn1.
What is the InChIKey of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
The InChIKey is FABUASFIDHUSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/c1-18(2)24-6-5-8-34(24)9-7-26(37)32-21-12-23(19(3)29-14-21)33-27(38)22-15-31-36-17-25(40-28(22)36)20-13-30-35(16-20)10-11-39-4/h12-18,24H,5-11H2,1-4H3,(H,32,37)(H,33,38).
What are the key properties of 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?
2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 564.72 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)pyrazol-4-yl]-N-[2-methyl-5-[3-(2-propan-2-ylpyrrolidin-1-yl)propanoylamino]-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 171663851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).