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

C26H41F2N5O3S — CID 166499881

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)[C@H](N[S@@](=O)C(C)(C)C)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C26H41F2N5O3S/c1-16(2)21(32-37(35)25(6,7)8)18-13-20-30-19(15-33(20)29-14-18)22(31-23(34)36-24(3,4)5)17-9-11-26(27,28)12-10-17/h13-17,21-22,32H,9-12H2,1-8H3,(H,31,34)/t21-,22-,37-/m0/s1
InChIKeyXUGARGRUJGRHMY-RLCYQMSFSA-N
MW541.71 g/mol
LogP5.87
Rot. Bonds7

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

Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (PubChem CID 166499881) has the molecular formula C26H41F2N5O3S and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
PubChem CID166499881
Molecular FormulaC26H41F2N5O3S
Molecular Weight541.71 g/mol
Exact Mass541.29
IUPAC Nametert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
SMILESCC(C)[C@H](N[S@@](=O)C(C)(C)C)c1cnn2cc([C@@H](NC(=O)OC(C)(C)C)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C26H41F2N5O3S/c1-16(2)21(32-37(35)25(6,7)8)18-13-20-30-19(15-33(20)29-14-18)22(31-23(34)36-24(3,4)5)17-9-11-26(27,28)12-10-17/h13-17,21-22,32H,9-12H2,1-8H3,(H,31,34)/t21-,22-,37-/m0/s1
InChIKeyXUGARGRUJGRHMY-RLCYQMSFSA-N
XLogP5.87
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The IUPAC name of Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate (CID 166499881) is tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]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-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The canonical SMILES for Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is CC(C)[C@H](N[S@@](=O)C(C)(C)C)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-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
The InChIKey is XUGARGRUJGRHMY-RLCYQMSFSA-N. The full InChI is InChI=1S/C26H41F2N5O3S/c1-16(2)21(32-37(35)25(6,7)8)18-13-20-30-19(15-33(20)29-14-18)22(31-23(34)36-24(3,4)5)17-9-11-26(27,28)12-10-17/h13-17,21-22,32H,9-12H2,1-8H3,(H,31,34)/t21-,22-,37-/m0/s1.
What are the key properties of Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate?
Tert-butyl N-[(S)-[7-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate has a molecular weight of 541.71 g/mol, XLogP of 5.87, 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-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate is sourced from PubChem (CID 166499881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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