4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide

C31H29F3N6O2S — CID 24759641

About 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide (PubChem CID 24759641) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide
• PubChem CID: 24759641
• Molecular Formula: C31H29F3N6O2S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.20
• IUPAC Name: 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide
• SMILES: O=C(NC(c1ccccn1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
• InChI: InChI=1S/C31H29F3N6O2S/c32-31(33,34)28(26-6-2-3-11-35-26)38-30(41)27-16-22(20-43-27)25-18-37-40-19-23(17-36-29(25)40)21-7-9-24(10-8-21)42-15-14-39-12-4-1-5-13-39/h2-3,6-11,16-20,28H,1,4-5,12-15H2,(H,38,41)
• InChIKey: FYJVKDZZWWUTIH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?

The IUPAC name of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide (CID 24759641) is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide.

What is the SMILES notation for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?

The canonical SMILES for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide is O=C(NC(c1ccccn1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1.

What is the InChIKey of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?

The InChIKey is FYJVKDZZWWUTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c32-31(33,34)28(26-6-2-3-11-35-26)38-30(41)27-16-22(20-43-27)25-18-37-40-19-23(17-36-29(25)40)21-7-9-24(10-8-21)42-15-14-39-12-4-1-5-13-39/h2-3,6-11,16-20,28H,1,4-5,12-15H2,(H,38,41).

What are the key properties of 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide?

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide has a molecular weight of 606.67 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 24759641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).