N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C26H27F5N10O3 — CID 177343448

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cn4nccn4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H27F5N10O3/c1-14-20(39-44-38-14)22(42)37-21(16-2-4-25(27,28)5-3-16)17-12-40-19(35-17)8-15(11-34-40)9-24(13-41-32-6-7-33-41)10-18(26(29,30)31)36-23(24)43/h6-8,11-12,16,18,21H,2-5,9-10,13H2,1H3,(H,36,43)(H,37,42)/t18-,21-,24-/m0/s1
InChIKeyJMEWURAHBQTXDM-XZOYJPPVSA-N
MW622.56 g/mol
LogP2.99
Rot. Bonds8

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177343448) has the molecular formula C26H27F5N10O3 and a molecular weight of 622.56 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID177343448
Molecular FormulaC26H27F5N10O3
Molecular Weight622.56 g/mol
Exact Mass622.22
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cn4nccn4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H27F5N10O3/c1-14-20(39-44-38-14)22(42)37-21(16-2-4-25(27,28)5-3-16)17-12-40-19(35-17)8-15(11-34-40)9-24(13-41-32-6-7-33-41)10-18(26(29,30)31)36-23(24)43/h6-8,11-12,16,18,21H,2-5,9-10,13H2,1H3,(H,36,43)(H,37,42)/t18-,21-,24-/m0/s1
InChIKeyJMEWURAHBQTXDM-XZOYJPPVSA-N
XLogP2.99
TPSA158.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 177343381
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(3-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 177343633
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 177343638
N-[(S)-[7-[[(3S,5S)-3-(aminomethyl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-cyclopropyl-1,2,5-oxadiazole-3-carboxamide
CID 177343542
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 177343384
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343583
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-3-[(1-methyltriazol-4-yl)methyl]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343390
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(1,3,4-thiadiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343645
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-(3-hydroxymorpholin-4-yl)-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 177343660
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3R,5S)-3-[(2-methoxyacetyl)amino]-2-oxo-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxamide
CID 177343740
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-ethoxy-1-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417861
N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166500635

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 177343448) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1cn2ncc(C[C@@]3(Cn4nccn4)C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is JMEWURAHBQTXDM-XZOYJPPVSA-N. The full InChI is InChI=1S/C26H27F5N10O3/c1-14-20(39-44-38-14)22(42)37-21(16-2-4-25(27,28)5-3-16)17-12-40-19(35-17)8-15(11-34-40)9-24(13-41-32-6-7-33-41)10-18(26(29,30)31)36-23(24)43/h6-8,11-12,16,18,21H,2-5,9-10,13H2,1H3,(H,36,43)(H,37,42)/t18-,21-,24-/m0/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 622.56 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(3S,5S)-2-oxo-3-(triazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177343448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).