N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

C28H33F6N7O2 — CID 157030927

IUPACN-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]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)CC3CC(F)(F)C3)C(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F6N7O2/c1-15(2)41-20(5-8-35-41)26(43)39-23(17-3-6-27(31,32)7-4-17)19-14-40-21(37-19)10-18(13-36-40)24(25(29)30)38-22(42)9-16-11-28(33,34)12-16/h5,8,10,13-17,23-25H,3-4,6-7,9,11-12H2,1-2H3,(H,38,42)(H,39,43)/t23-,24-/m0/s1
InChIKeyUYWLWLZXDARYHK-ZEQRLZLVSA-N
MW613.61 g/mol
LogP5.66
Rot. Bonds10

About N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 157030927) has the molecular formula C28H33F6N7O2 and a molecular weight of 613.61 g/mol. Its IUPAC name is N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID157030927
Molecular FormulaC28H33F6N7O2
Molecular Weight613.61 g/mol
Exact Mass613.26
IUPAC NameN-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]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)CC3CC(F)(F)C3)C(F)F)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H33F6N7O2/c1-15(2)41-20(5-8-35-41)26(43)39-23(17-3-6-27(31,32)7-4-17)19-14-40-21(37-19)10-18(13-36-40)24(25(29)30)38-22(42)9-16-11-28(33,34)12-16/h5,8,10,13-17,23-25H,3-4,6-7,9,11-12H2,1-2H3,(H,38,42)(H,39,43)/t23-,24-/m0/s1
InChIKeyUYWLWLZXDARYHK-ZEQRLZLVSA-N
XLogP5.66
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(S)-[7-[(1R)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-ethoxyethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030718
N-[(S)-[7-[(R)-[(2-cyclobutylacetyl)amino]-cyclopropylmethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030984
N-[(S)-[7-[cyclopropyl-[[2-[(1R)-2,2-difluorocyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157031007
N-[(S)-[7-[cyclopropyl-[[2-(difluoromethoxy)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167245719
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157031935
N-[(S)-[7-[(R)-cyclopropyl-(3,3-difluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030964
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
N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2-methylpropyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2,2-difluoroethoxy)-1,2,5-oxadiazole-3-carboxamide
CID 157030963
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-[(1R)-1-hydroxyethyl]-1,2,5-oxadiazole-3-carboxamide
CID 167245730
N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methoxy-1,2,5-oxadiazole-3-carboxamide
CID 167246189
N-[(S)-[7-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-(2-hydroxypropan-2-yl)-1,2,5-oxadiazole-3-carboxamide
CID 166500667
N-[2-[7-[(1S)-2-cyano-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]ethyl]imidazo[1,2-b]pyridazin-2-yl]-2-(4,4-difluorocyclohexyl)ethylidene]-2-propan-2-ylpyrazole-3-carboxamide
CID 157030542

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 157030927) is N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]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-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]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)CC3CC(F)(F)C3)C(F)F)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is UYWLWLZXDARYHK-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H33F6N7O2/c1-15(2)41-20(5-8-35-41)26(43)39-23(17-3-6-27(31,32)7-4-17)19-14-40-21(37-19)10-18(13-36-40)24(25(29)30)38-22(42)9-16-11-28(33,34)12-16/h5,8,10,13-17,23-25H,3-4,6-7,9,11-12H2,1-2H3,(H,38,42)(H,39,43)/t23-,24-/m0/s1.
What are the key properties of N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 613.61 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-2,2-difluoroethyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 157030927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).