N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C30H38F5N7O2 — CID 166499869

IUPACN-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(C)C(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H38F5N7O2/c1-17(2)42-22(9-12-36-42)27(44)40-26(19-7-10-29(31,32)11-8-19)21-16-41-23(38-21)13-20(15-37-41)25(18-5-6-18)39-24(43)14-28(3,4)30(33,34)35/h9,12-13,15-19,25-26H,5-8,10-11,14H2,1-4H3,(H,39,43)(H,40,44)/t25-,26+/m1/s1
InChIKeyYIKVGINWBZVQND-FTJBHMTQSA-N
MW623.67 g/mol
LogP6.35
Rot. Bonds10

About N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166499869) has the molecular formula C30H38F5N7O2 and a molecular weight of 623.67 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166499869
Molecular FormulaC30H38F5N7O2
Molecular Weight623.67 g/mol
Exact Mass623.30
IUPAC NameN-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(C)C(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H38F5N7O2/c1-17(2)42-22(9-12-36-42)27(44)40-26(19-7-10-29(31,32)11-8-19)21-16-41-23(38-21)13-20(15-37-41)25(18-5-6-18)39-24(43)14-28(3,4)30(33,34)35/h9,12-13,15-19,25-26H,5-8,10-11,14H2,1-4H3,(H,39,43)(H,40,44)/t25-,26+/m1/s1
InChIKeyYIKVGINWBZVQND-FTJBHMTQSA-N
XLogP6.35
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166499869) is N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](c1cn2ncc([C@H](NC(=O)CC(C)(C)C(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YIKVGINWBZVQND-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H38F5N7O2/c1-17(2)42-22(9-12-36-42)27(44)40-26(19-7-10-29(31,32)11-8-19)21-16-41-23(38-21)13-20(15-37-41)25(18-5-6-18)39-24(43)14-28(3,4)30(33,34)35/h9,12-13,15-19,25-26H,5-8,10-11,14H2,1-4H3,(H,39,43)(H,40,44)/t25-,26+/m1/s1.
What are the key properties of N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 623.67 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(R)-cyclopropyl-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166499869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).