tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C27H37F4N5O4 — CID 166500682

About tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166500682) has the molecular formula C27H37F4N5O4 and a molecular weight of 571.62 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 166500682
• Molecular Formula: C27H37F4N5O4
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.28
• IUPAC Name: tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: COC[C@@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C27H37F4N5O4/c1-25(2,3)40-24(38)35-23(17-5-7-26(28,29)8-6-17)19-14-36-21(33-19)10-18(13-32-36)20(15-39-4)34-22(37)9-16-11-27(30,31)12-16/h10,13-14,16-17,20,23H,5-9,11-12,15H2,1-4H3,(H,34,37)(H,35,38)/t20-,23+/m1/s1
• InChIKey: OWICQSMEWNPHBL-OFNKIYASSA-N
• XLogP: 5.36
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166500682) is tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is COC[C@@H](NC(=O)CC1CC(F)(F)C1)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The InChIKey is OWICQSMEWNPHBL-OFNKIYASSA-N. The full InChI is InChI=1S/C27H37F4N5O4/c1-25(2,3)40-24(38)35-23(17-5-7-26(28,29)8-6-17)19-14-36-21(33-19)10-18(13-32-36)20(15-39-4)34-22(37)9-16-11-27(30,31)12-16/h10,13-14,16-17,20,23H,5-9,11-12,15H2,1-4H3,(H,34,37)(H,35,38)/t20-,23+/m1/s1.

What are the key properties of tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 571.62 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).