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

C27H35F4N5O3 — CID 166822362

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

tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166822362) has the molecular formula C27H35F4N5O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 166822362
• Molecular Formula: C27H35F4N5O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.27
• IUPAC Name: tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1cn2ccc([C@H](NC(=O)CC3CC3(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C27H35F4N5O3/c1-25(2,3)39-24(38)35-22(16-6-9-26(28,29)10-7-16)19-14-36-11-8-18(32-23(36)33-19)21(15-4-5-15)34-20(37)12-17-13-27(17,30)31/h8,11,14-17,21-22H,4-7,9-10,12-13H2,1-3H3,(H,34,37)(H,35,38)/t17?,21-,22+/m1/s1
• InChIKey: RXFQAHSQSTXMNA-RRNUJPESSA-N
• XLogP: 5.73
• 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	553.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166822362) is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ccc([C@H](NC(=O)CC3CC3(F)F)C3CC3)nc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is RXFQAHSQSTXMNA-RRNUJPESSA-N. The full InChI is InChI=1S/C27H35F4N5O3/c1-25(2,3)39-24(38)35-22(16-6-9-26(28,29)10-7-16)19-14-36-11-8-18(32-23(36)33-19)21(15-4-5-15)34-20(37)12-17-13-27(17,30)31/h8,11,14-17,21-22H,4-7,9-10,12-13H2,1-3H3,(H,34,37)(H,35,38)/t17?,21-,22+/m1/s1.

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

tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 553.60 g/mol, XLogP of 5.73, 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-[(R)-cyclopropyl-[[2-(2,2-difluorocyclopropyl)acetyl]amino]methyl]imidazo[1,2-a]pyrimidin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166822362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).