tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate

C28H37F4N5O3 — CID 157031828

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

tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 157031828) has the molecular formula C28H37F4N5O3 and a molecular weight of 567.63 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 157031828
• Molecular Formula: C28H37F4N5O3
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.28
• IUPAC Name: tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)C(F)(F)CC3CC3)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H37F4N5O3/c1-26(2,3)40-25(39)36-23(18-8-10-27(29,30)11-9-18)20-15-37-21(34-20)12-19(14-33-37)22(17-6-7-17)35-24(38)28(31,32)13-16-4-5-16/h12,14-18,22-23H,4-11,13H2,1-3H3,(H,35,38)(H,36,39)/t22-,23+/m1/s1
• InChIKey: QPLXFFGFZUXQNC-PKTZIBPZSA-N
• XLogP: 6.12
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	6.12
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-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 157031828) is tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](NC(=O)C(F)(F)CC3CC3)C3CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is QPLXFFGFZUXQNC-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H37F4N5O3/c1-26(2,3)40-25(39)36-23(18-8-10-27(29,30)11-9-18)20-15-37-21(34-20)12-19(14-33-37)22(17-6-7-17)35-24(38)28(31,32)13-16-4-5-16/h12,14-18,22-23H,4-11,13H2,1-3H3,(H,35,38)(H,36,39)/t22-,23+/m1/s1.

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

tert-butyl N-[(S)-[7-[(R)-cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 567.63 g/mol, XLogP of 6.12, 9 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-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 157031828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).