N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide

C21H22F5N7O — CID 166500071

IUPACN-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESC=Cc1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C21H22F5N7O/c1-2-13-9-17-29-15(12-33(17)28-10-13)18(14-3-5-20(22,23)6-4-14)30-19(34)16-11-27-31-32(16)8-7-21(24,25)26/h2,9-12,14,18H,1,3-8H2,(H,30,34)/t18-/m0/s1
InChIKeyXYPLGYCATJVDKD-SFHVURJKSA-N
MW483.45 g/mol
LogP4.21
Rot. Bonds7

About N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 166500071) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
PubChem CID166500071
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESC=Cc1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C21H22F5N7O/c1-2-13-9-17-29-15(12-33(17)28-10-13)18(14-3-5-20(22,23)6-4-14)30-19(34)16-11-27-31-32(16)8-7-21(24,25)26/h2,9-12,14,18H,1,3-8H2,(H,30,34)/t18-/m0/s1
InChIKeyXYPLGYCATJVDKD-SFHVURJKSA-N
XLogP4.21
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 166500071) is N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide is C=Cc1cnn2cc([C@@H](NC(=O)c3cnnn3CCC(F)(F)F)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The InChIKey is XYPLGYCATJVDKD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F5N7O/c1-2-13-9-17-29-15(12-33(17)28-10-13)18(14-3-5-20(22,23)6-4-14)30-19(34)16-11-27-31-32(16)8-7-21(24,25)26/h2,9-12,14,18H,1,3-8H2,(H,30,34)/t18-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 166500071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).