N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide

C26H31F5N8O5 — CID 168729820

IUPACN-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
SMILES[2H]C1([2H])NC(=O)N([C@H](COC2CC2)c2cnn3cc([C@H](CCC(C)(C)C(F)(F)F)NC(=O)c4nonc4OC)nc3c2)C([2H])([2H])C1(F)F
InChIInChI=1S/C26H31F5N8O5/c1-24(2,26(29,30)31)7-6-16(35-21(40)20-22(42-3)37-44-36-20)17-10-39-19(34-17)8-14(9-33-39)18(11-43-15-4-5-15)38-13-25(27,28)12-32-23(38)41/h8-10,15-16,18H,4-7,11-13H2,1-3H3,(H,32,41)(H,35,40)/t16-,18+/m0/s1/i12D2,13D2
InChIKeyRZKSSSZLPXFIQI-TVSDHYRYSA-N
MW634.60 g/mol
LogP3.84
Rot. Bonds12

About N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide (PubChem CID 168729820) has the molecular formula C26H31F5N8O5 and a molecular weight of 634.60 g/mol. Its IUPAC name is N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
PubChem CID168729820
Molecular FormulaC26H31F5N8O5
Molecular Weight634.60 g/mol
Exact Mass634.26
IUPAC NameN-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
SMILES[2H]C1([2H])NC(=O)N([C@H](COC2CC2)c2cnn3cc([C@H](CCC(C)(C)C(F)(F)F)NC(=O)c4nonc4OC)nc3c2)C([2H])([2H])C1(F)F
InChIInChI=1S/C26H31F5N8O5/c1-24(2,26(29,30)31)7-6-16(35-21(40)20-22(42-3)37-44-36-20)17-10-39-19(34-17)8-14(9-33-39)18(11-43-15-4-5-15)38-13-25(27,28)12-32-23(38)41/h8-10,15-16,18H,4-7,11-13H2,1-3H3,(H,32,41)(H,35,40)/t16-,18+/m0/s1/i12D2,13D2
InChIKeyRZKSSSZLPXFIQI-TVSDHYRYSA-N
XLogP3.84
TPSA149.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.60
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide (CID 168729820) is N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide is [2H]C1([2H])NC(=O)N([C@H](COC2CC2)c2cnn3cc([C@H](CCC(C)(C)C(F)(F)F)NC(=O)c4nonc4OC)nc3c2)C([2H])([2H])C1(F)F.
What is the InChIKey of N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is RZKSSSZLPXFIQI-TVSDHYRYSA-N. The full InChI is InChI=1S/C26H31F5N8O5/c1-24(2,26(29,30)31)7-6-16(35-21(40)20-22(42-3)37-44-36-20)17-10-39-19(34-17)8-14(9-33-39)18(11-43-15-4-5-15)38-13-25(27,28)12-32-23(38)41/h8-10,15-16,18H,4-7,11-13H2,1-3H3,(H,32,41)(H,35,40)/t16-,18+/m0/s1/i12D2,13D2.
What are the key properties of N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide?
N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 634.60 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-[(1S)-2-cyclopropyloxy-1-(4,4,6,6-tetradeuterio-5,5-difluoro-2-oxo-1,3-diazinan-1-yl)ethyl]imidazo[1,2-b]pyridazin-2-yl]-5,5,5-trifluoro-4,4-dimethylpentyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 168729820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).