N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide

C25H30F5N7O2 — CID 166822441

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166822441) has the molecular formula C25H30F5N7O2 and a molecular weight of 555.55 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166822441
• Molecular Formula: C25H30F5N7O2
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](c1cn2ccc(CNC(=O)CCC(F)(F)F)nc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H30F5N7O2/c1-15(2)37-19(6-11-32-37)22(39)35-21(16-3-8-24(26,27)9-4-16)18-14-36-12-7-17(33-23(36)34-18)13-31-20(38)5-10-25(28,29)30/h6-7,11-12,14-16,21H,3-5,8-10,13H2,1-2H3,(H,31,38)(H,35,39)/t21-/m0/s1
• InChIKey: BBRJROLVERTGIO-NRFANRHFSA-N
• XLogP: 4.76
• TPSA: 106.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166822441) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ccc(CNC(=O)CCC(F)(F)F)nc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is BBRJROLVERTGIO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F5N7O2/c1-15(2)37-19(6-11-32-37)22(39)35-21(16-3-8-24(26,27)9-4-16)18-14-36-12-7-17(33-23(36)34-18)13-31-20(38)5-10-25(28,29)30/h6-7,11-12,14-16,21H,3-5,8-10,13H2,1-2H3,(H,31,38)(H,35,39)/t21-/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 555.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166822441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).