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

C26H39F2N5O3S — CID 166499905

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

tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166499905) has the molecular formula C26H39F2N5O3S and a molecular weight of 539.69 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• PubChem CID: 166499905
• Molecular Formula: C26H39F2N5O3S
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.27
• IUPAC Name: tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1cn2ncc([C@H](N[S@@](=O)C(C)(C)C)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H39F2N5O3S/c1-24(2,3)36-23(34)31-22(17-9-11-26(27,28)12-10-17)19-15-33-20(30-19)13-18(14-29-33)21(16-7-8-16)32-37(35)25(4,5)6/h13-17,21-22,32H,7-12H2,1-6H3,(H,31,34)/t21-,22+,37+/m1/s1
• InChIKey: SFLYIRXEEMUGSP-SAXHTJLASA-N
• XLogP: 5.62
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	5.62
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)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166499905) is tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

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

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

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

The InChIKey is SFLYIRXEEMUGSP-SAXHTJLASA-N. The full InChI is InChI=1S/C26H39F2N5O3S/c1-24(2,3)36-23(34)31-22(17-9-11-26(27,28)12-10-17)19-15-33-20(30-19)13-18(14-29-33)21(16-7-8-16)32-37(35)25(4,5)6/h13-17,21-22,32H,7-12H2,1-6H3,(H,31,34)/t21-,22+,37+/m1/s1.

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

tert-butyl N-[(S)-[7-[(R)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 539.69 g/mol, XLogP of 5.62, 7 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)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166499905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).