N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide

C29H33F7N8O2 — CID 166500033

IUPACN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CC4CCC4(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C29H33F7N8O2/c30-27(31)7-3-17(4-8-27)25(41-26(46)20-13-38-44(42-20)14-19-5-9-28(19,32)33)21-15-43-22(39-21)11-18(12-37-43)24(16-1-2-16)40-23(45)6-10-29(34,35)36/h11-13,15-17,19,24-25H,1-10,14H2,(H,40,45)(H,41,46)/t19?,24-,25+/m1/s1
InChIKeyNEAXIYBZTDNBJK-CFAJLAAASA-N
MW658.62 g/mol
LogP5.57
Rot. Bonds11

About N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide (PubChem CID 166500033) has the molecular formula C29H33F7N8O2 and a molecular weight of 658.62 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide
PubChem CID166500033
Molecular FormulaC29H33F7N8O2
Molecular Weight658.62 g/mol
Exact Mass658.26
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CC4CCC4(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C29H33F7N8O2/c30-27(31)7-3-17(4-8-27)25(41-26(46)20-13-38-44(42-20)14-19-5-9-28(19,32)33)21-15-43-22(39-21)11-18(12-37-43)24(16-1-2-16)40-23(45)6-10-29(34,35)36/h11-13,15-17,19,24-25H,1-10,14H2,(H,40,45)(H,41,46)/t19?,24-,25+/m1/s1
InChIKeyNEAXIYBZTDNBJK-CFAJLAAASA-N
XLogP5.57
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide with MolForge

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Related Compounds

N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 165414967
5-cyclopropyl-7-(difluoromethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1256693
5-[[(1R,2S)-2-Aminocyclohexyl]amino]-N-[1-methyl-3-(perfluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181632
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
CID 154642651
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 154642692
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 154984068
7-(difluoromethyl)-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2168928
US9884868, Example 206''
CID 122510455
US9884868, Example 106''
CID 122510699
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-(1-propan-2-ylpyrazolo[5,4-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383306
3-cyclopropyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 165414876
5-cyclopropyl-7-(difluoromethyl)-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1257886

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide (CID 166500033) is N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide is O=C(CCC(F)(F)F)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3cnn(CC4CCC4(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide?
The InChIKey is NEAXIYBZTDNBJK-CFAJLAAASA-N. The full InChI is InChI=1S/C29H33F7N8O2/c30-27(31)7-3-17(4-8-27)25(41-26(46)20-13-38-44(42-20)14-19-5-9-28(19,32)33)21-15-43-22(39-21)11-18(12-37-43)24(16-1-2-16)40-23(45)6-10-29(34,35)36/h11-13,15-17,19,24-25H,1-10,14H2,(H,40,45)(H,41,46)/t19?,24-,25+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide has a molecular weight of 658.62 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-[(2,2-difluorocyclobutyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 166500033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).