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

C31H29F3N6O2S — CID 24758184

About 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-4-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-4-ylethyl)thiophene-2-carboxamide (PubChem CID 24758184) 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-4-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-4-ylethyl)thiophene-2-carboxamide
• PubChem CID: 24758184
• 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-4-ylethyl)thiophene-2-carboxamide
• SMILES: O=C(NC(c1ccncc1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
• InChI: InChI=1S/C31H29F3N6O2S/c32-31(33,34)28(22-8-10-35-11-9-22)38-30(41)27-16-23(20-43-27)26-18-37-40-19-24(17-36-29(26)40)21-4-6-25(7-5-21)42-15-14-39-12-2-1-3-13-39/h4-11,16-20,28H,1-3,12-15H2,(H,38,41)
• InChIKey: NMCFNVULNHPZNP-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-4-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-4-ylethyl)thiophene-2-carboxamide (CID 24758184) is 4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoro-1-pyridin-4-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-4-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-4-ylethyl)thiophene-2-carboxamide is O=C(NC(c1ccncc1)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-4-ylethyl)thiophene-2-carboxamide?

The InChIKey is NMCFNVULNHPZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c32-31(33,34)28(22-8-10-35-11-9-22)38-30(41)27-16-23(20-43-27)26-18-37-40-19-24(17-36-29(26)40)21-4-6-25(7-5-21)42-15-14-39-12-2-1-3-13-39/h4-11,16-20,28H,1-3,12-15H2,(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-4-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-4-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-4-ylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 24758184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).