3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide

C29H33F5N6O3 — CID 166822352

About 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide

3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide (PubChem CID 166822352) has the molecular formula C29H33F5N6O3 and a molecular weight of 608.61 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 166822352
• Molecular Formula: C29H33F5N6O3
• Molecular Weight: 608.61 g/mol
• Exact Mass: 608.25
• IUPAC Name: 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide
• SMILES: C[C@@H](CC(=O)N[C@H](c1ccn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F
• InChI: InChI=1S/C29H33F5N6O3/c1-15(29(32,33)34)12-22(41)37-24(17-4-5-17)20-8-11-40-13-21(36-27(40)35-20)25(18-6-9-28(30,31)10-7-18)38-26(42)19-14-43-39-23(19)16-2-3-16/h8,11,13-18,24-25H,2-7,9-10,12H2,1H3,(H,37,41)(H,38,42)/t15-,24-,25-/m0/s1
• InChIKey: MZOGSTOHXTUFPA-JNHXJRNOSA-N
• XLogP: 6.05
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide (CID 166822352) is 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide is C[C@@H](CC(=O)N[C@H](c1ccn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2n1)C1CC1)C(F)(F)F.

What is the InChIKey of 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

The InChIKey is MZOGSTOHXTUFPA-JNHXJRNOSA-N. The full InChI is InChI=1S/C29H33F5N6O3/c1-15(29(32,33)34)12-22(41)37-24(17-4-5-17)20-8-11-40-13-21(36-27(40)35-20)25(18-6-9-28(30,31)10-7-18)38-26(42)19-14-43-39-23(19)16-2-3-16/h8,11,13-18,24-25H,2-7,9-10,12H2,1H3,(H,37,41)(H,38,42)/t15-,24-,25-/m0/s1.

What are the key properties of 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide?

3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 608.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(S)-[7-[(S)-cyclopropyl-[[(3S)-4,4,4-trifluoro-3-methylbutanoyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 166822352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).