tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C26H34F5N5O3 — CID 166822447

About tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166822447) has the molecular formula C26H34F5N5O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 166822447
• Molecular Formula: C26H34F5N5O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.26
• IUPAC Name: tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1cn2ccc(C(NC(=O)CCC(F)(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H34F5N5O3/c1-24(2,3)39-23(38)35-21(16-6-10-25(27,28)11-7-16)18-14-36-13-9-17(32-22(36)33-18)20(15-4-5-15)34-19(37)8-12-26(29,30)31/h9,13-16,20-21H,4-8,10-12H2,1-3H3,(H,34,37)(H,35,38)/t20?,21-/m0/s1
• InChIKey: YJGGJBTUYSPYOE-LBAQZLPGSA-N
• XLogP: 6.03
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166822447) is tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ccc(C(NC(=O)CCC(F)(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The InChIKey is YJGGJBTUYSPYOE-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H34F5N5O3/c1-24(2,3)39-23(38)35-21(16-6-10-25(27,28)11-7-16)18-14-36-13-9-17(32-22(36)33-18)20(15-4-5-15)34-19(37)8-12-26(29,30)31/h9,13-16,20-21H,4-8,10-12H2,1-3H3,(H,34,37)(H,35,38)/t20?,21-/m0/s1.

What are the key properties of tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 559.58 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166822447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).