N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

C24H20F3N7OS — CID 59603903

About N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (PubChem CID 59603903) has the molecular formula C24H20F3N7OS and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 59603903
• Molecular Formula: C24H20F3N7OS
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
• SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@H](c5ccccc5)[C@H](N)C(F)(F)F)c4)cnn3c2)cn1
• InChI: InChI=1S/C24H20F3N7OS/c1-33-11-17(9-30-33)16-8-29-22-18(10-31-34(22)12-16)15-7-19(36-13-15)23(35)32-20(21(28)24(25,26)27)14-5-3-2-4-6-14/h2-13,20-21H,28H2,1H3,(H,32,35)/t20-,21+/m1/s1
• InChIKey: MYZKYCGXLDUDTG-RTWAWAEBSA-N
• XLogP: 4.22
• TPSA: 103.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (CID 59603903) is N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@H](c5ccccc5)[C@H](N)C(F)(F)F)c4)cnn3c2)cn1.

What is the InChIKey of N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

The InChIKey is MYZKYCGXLDUDTG-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H20F3N7OS/c1-33-11-17(9-30-33)16-8-29-22-18(10-31-34(22)12-16)15-7-19(36-13-15)23(35)32-20(21(28)24(25,26)27)14-5-3-2-4-6-14/h2-13,20-21H,28H2,1H3,(H,32,35)/t20-,21+/m1/s1.

What are the key properties of N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-amino-3,3,3-trifluoro-1-phenylpropyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59603903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).