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

C21H22F5N7O — CID 175397214

IUPACN-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESC=Cc1cnn2cc(C(NC(=O)c3cnnn3CC(F)C(F)F)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C21H22F5N7O/c1-2-12-7-17-29-15(11-33(17)28-8-12)18(13-3-5-21(25,26)6-4-13)30-20(34)16-9-27-31-32(16)10-14(22)19(23)24/h2,7-9,11,13-14,18-19H,1,3-6,10H2,(H,30,34)
InChIKeyPWBZOQFNFXMYQW-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.86
Rot. Bonds8

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

N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 175397214) has the molecular formula C21H22F5N7O and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide
PubChem CID175397214
Molecular FormulaC21H22F5N7O
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC NameN-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESC=Cc1cnn2cc(C(NC(=O)c3cnnn3CC(F)C(F)F)C3CCC(F)(F)CC3)nc2c1
InChIInChI=1S/C21H22F5N7O/c1-2-12-7-17-29-15(11-33(17)28-8-12)18(13-3-5-21(25,26)6-4-13)30-20(34)16-9-27-31-32(16)10-14(22)19(23)24/h2,7-9,11,13-14,18-19H,1,3-6,10H2,(H,30,34)
InChIKeyPWBZOQFNFXMYQW-UHFFFAOYSA-N
XLogP3.86
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide (CID 175397214) is N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide is C=Cc1cnn2cc(C(NC(=O)c3cnnn3CC(F)C(F)F)C3CCC(F)(F)CC3)nc2c1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide?
The InChIKey is PWBZOQFNFXMYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N7O/c1-2-12-7-17-29-15(11-33(17)28-8-12)18(13-3-5-21(25,26)6-4-13)30-20(34)16-9-27-31-32(16)10-14(22)19(23)24/h2,7-9,11,13-14,18-19H,1,3-6,10H2,(H,30,34).
What are the key properties of N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide?
N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)-(7-ethenylimidazo[1,2-b]pyridazin-2-yl)methyl]-3-(2,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 175397214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).