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

C28H33F5N8O2 — CID 157030493

IUPAC2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CC4CC4)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H33F5N8O2/c29-27(30)8-5-18(6-9-27)25(38-26(43)20-13-35-41(39-20)14-16-1-2-16)21-15-40-22(36-21)11-19(12-34-40)24(17-3-4-17)37-23(42)7-10-28(31,32)33/h11-13,15-18,24-25H,1-10,14H2,(H,37,42)(H,38,43)/t24?,25-/m0/s1
InChIKeySGEKJBIOFHGEKW-BBMPLOMVSA-N
MW608.62 g/mol
LogP4.94
Rot. Bonds11

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

2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide (PubChem CID 157030493) has the molecular formula C28H33F5N8O2 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
PubChem CID157030493
Molecular FormulaC28H33F5N8O2
Molecular Weight608.62 g/mol
Exact Mass608.26
IUPAC Name2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide
SMILESO=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CC4CC4)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H33F5N8O2/c29-27(30)8-5-18(6-9-27)25(38-26(43)20-13-35-41(39-20)14-16-1-2-16)21-15-40-22(36-21)11-19(12-34-40)24(17-3-4-17)37-23(42)7-10-28(31,32)33/h11-13,15-18,24-25H,1-10,14H2,(H,37,42)(H,38,43)/t24?,25-/m0/s1
InChIKeySGEKJBIOFHGEKW-BBMPLOMVSA-N
XLogP4.94
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide (CID 157030493) is 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide is O=C(CCC(F)(F)F)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CC4CC4)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?
The InChIKey is SGEKJBIOFHGEKW-BBMPLOMVSA-N. The full InChI is InChI=1S/C28H33F5N8O2/c29-27(30)8-5-18(6-9-27)25(38-26(43)20-13-35-41(39-20)14-16-1-2-16)21-15-40-22(36-21)11-19(12-34-40)24(17-3-4-17)37-23(42)7-10-28(31,32)33/h11-13,15-18,24-25H,1-10,14H2,(H,37,42)(H,38,43)/t24?,25-/m0/s1.
What are the key properties of 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide?
2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide has a molecular weight of 608.62 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(S)-[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 157030493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).