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

C28H35F5N8O2 — CID 168845696

IUPACN-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESCC(C)(C)C(=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H35F5N8O2/c1-26(2,3)25(43)38-22(16-4-5-16)18-12-21-36-20(15-40(21)34-13-18)23(17-6-8-27(29,30)9-7-17)37-24(42)19-14-35-41(39-19)11-10-28(31,32)33/h12-17,22-23H,4-11H2,1-3H3,(H,37,42)(H,38,43)/t22?,23-/m0/s1
InChIKeyDIRVBKWIWLTJMQ-WCSIJFPASA-N
MW610.63 g/mol
LogP5.18
Rot. Bonds9

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

N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (PubChem CID 168845696) has the molecular formula C28H35F5N8O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
PubChem CID168845696
Molecular FormulaC28H35F5N8O2
Molecular Weight610.63 g/mol
Exact Mass610.28
IUPAC NameN-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide
SMILESCC(C)(C)C(=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1
InChIInChI=1S/C28H35F5N8O2/c1-26(2,3)25(43)38-22(16-4-5-16)18-12-21-36-20(15-40(21)34-13-18)23(17-6-8-27(29,30)9-7-17)37-24(42)19-14-35-41(39-19)11-10-28(31,32)33/h12-17,22-23H,4-11H2,1-3H3,(H,37,42)(H,38,43)/t22?,23-/m0/s1
InChIKeyDIRVBKWIWLTJMQ-WCSIJFPASA-N
XLogP5.18
TPSA119.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The IUPAC name of N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide (CID 168845696) is N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The canonical SMILES for N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is CC(C)(C)C(=O)NC(c1cnn2cc([C@@H](NC(=O)c3cnn(CCC(F)(F)F)n3)C3CCC(F)(F)CC3)nc2c1)C1CC1.
What is the InChIKey of N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
The InChIKey is DIRVBKWIWLTJMQ-WCSIJFPASA-N. The full InChI is InChI=1S/C28H35F5N8O2/c1-26(2,3)25(43)38-22(16-4-5-16)18-12-21-36-20(15-40(21)34-13-18)23(17-6-8-27(29,30)9-7-17)37-24(42)19-14-35-41(39-19)11-10-28(31,32)33/h12-17,22-23H,4-11H2,1-3H3,(H,37,42)(H,38,43)/t22?,23-/m0/s1.
What are the key properties of N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide?
N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide has a molecular weight of 610.63 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[cyclopropyl-(2,2-dimethylpropanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-(3,3,3-trifluoropropyl)triazole-4-carboxamide is sourced from PubChem (CID 168845696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).