5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide

C21H18F3N7O3S — CID 137289908

About 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide

5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (PubChem CID 137289908) has the molecular formula C21H18F3N7O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
• PubChem CID: 137289908
• Molecular Formula: C21H18F3N7O3S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.11
• IUPAC Name: 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
• SMILES: O=C(NCCC(F)(F)F)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1
• InChI: InChI=1S/C21H18F3N7O3S/c22-21(23,24)5-6-25-19(33)15-4-3-14(35-15)12-8-16(27-11-1-2-11)31-17(28-12)10(9-26-31)7-13-18(32)30-20(34)29-13/h3-4,7-9,11,32H,1-2,5-6H2,(H,25,33)(H2,29,30,34)/b10-7+,27-16+
• InChIKey: XGDICFSGMBMRGH-LRKBBXSPSA-N
• XLogP: 1.47
• TPSA: 140.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?

The IUPAC name of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide (CID 137289908) is 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide.

What is the SMILES notation for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?

The canonical SMILES for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is O=C(NCCC(F)(F)F)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1.

What is the InChIKey of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?

The InChIKey is XGDICFSGMBMRGH-LRKBBXSPSA-N. The full InChI is InChI=1S/C21H18F3N7O3S/c22-21(23,24)5-6-25-19(33)15-4-3-14(35-15)12-8-16(27-11-1-2-11)31-17(28-12)10(9-26-31)7-13-18(32)30-20(34)29-13/h3-4,7-9,11,32H,1-2,5-6H2,(H,25,33)(H2,29,30,34)/b10-7+,27-16+.

What are the key properties of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide?

5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide is sourced from PubChem (CID 137289908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).