N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H35F3N8O3 — CID 172815621

About N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 172815621) has the molecular formula C28H35F3N8O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 172815621
• Molecular Formula: C28H35F3N8O3
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.28
• IUPAC Name: N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: COC[C@H](c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O
• InChI: InChI=1S/C28H35F3N8O3/c1-15(2)39-20(8-9-32-39)26(40)36-25(24(16-4-5-16)17-6-7-17)19-12-38-23(34-19)10-18(11-33-38)21(14-42-3)37-13-22(28(29,30)31)35-27(37)41/h8-12,15-17,21-22,24-25H,4-7,13-14H2,1-3H3,(H,35,41)(H,36,40)/t21-,22+,25-/m1/s1
• InChIKey: STPZGFYFOOLKBK-OTNCWRBYSA-N
• XLogP: 4.06
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 172815621) is N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide is COC[C@H](c1cnn2cc([C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)nc2c1)N1C[C@@H](C(F)(F)F)NC1=O.

What is the InChIKey of N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is STPZGFYFOOLKBK-OTNCWRBYSA-N. The full InChI is InChI=1S/C28H35F3N8O3/c1-15(2)39-20(8-9-32-39)26(40)36-25(24(16-4-5-16)17-6-7-17)19-12-38-23(34-19)10-18(11-33-38)21(14-42-3)37-13-22(28(29,30)31)35-27(37)41/h8-12,15-17,21-22,24-25H,4-7,13-14H2,1-3H3,(H,35,41)(H,36,40)/t21-,22+,25-/m1/s1.

What are the key properties of N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2-dicyclopropyl-1-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]ethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 172815621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).