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

C26H29F5N8O3 — CID 177343542

IUPACN-[(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
SMILESNC[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C4CC4)C4CCC(F)(F)CC4)nc3c2)C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C26H29F5N8O3/c27-25(28)5-3-15(4-6-25)19(36-22(40)21-20(14-1-2-14)37-42-38-21)16-11-39-18(34-16)7-13(10-33-39)8-24(12-32)9-17(26(29,30)31)35-23(24)41/h7,10-11,14-15,17,19H,1-6,8-9,12,32H2,(H,35,41)(H,36,40)/t17-,19-,24-/m0/s1
InChIKeyXPXQLRKDRQUZRK-KDLAUNOPSA-N
MW596.56 g/mol
LogP3.22
Rot. Bonds8

About 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

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 (PubChem CID 177343542) has the molecular formula C26H29F5N8O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID177343542
Molecular FormulaC26H29F5N8O3
Molecular Weight596.56 g/mol
Exact Mass596.23
IUPAC NameN-[(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
SMILESNC[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C4CC4)C4CCC(F)(F)CC4)nc3c2)C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C26H29F5N8O3/c27-25(28)5-3-15(4-6-25)19(36-22(40)21-20(14-1-2-14)37-42-38-21)16-11-39-18(34-16)7-13(10-33-39)8-24(12-32)9-17(26(29,30)31)35-23(24)41/h7,10-11,14-15,17,19H,1-6,8-9,12,32H2,(H,35,41)(H,36,40)/t17-,19-,24-/m0/s1
InChIKeyXPXQLRKDRQUZRK-KDLAUNOPSA-N
XLogP3.22
TPSA153.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.56
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[(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)-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-[[(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-[[(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
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)-(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-[[(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
4-cyclopropyl-N-[[7-[(R)-cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 166825333
4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4R)-4-methyl-2-oxo-1,3-diazepan-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 168729740
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC[C@]1(Cc2cnn3cc([C@@H](NC(=O)c4nonc4C4CC4)C4CCC(F)(F)CC4)nc3c2)C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of 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?
The InChIKey is XPXQLRKDRQUZRK-KDLAUNOPSA-N. The full InChI is InChI=1S/C26H29F5N8O3/c27-25(28)5-3-15(4-6-25)19(36-22(40)21-20(14-1-2-14)37-42-38-21)16-11-39-18(34-16)7-13(10-33-39)8-24(12-32)9-17(26(29,30)31)35-23(24)41/h7,10-11,14-15,17,19H,1-6,8-9,12,32H2,(H,35,41)(H,36,40)/t17-,19-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.56 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177343542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).