(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide

C25H29F6N7O3 — CID 154642661

IUPAC(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide
SMILES[H]/N=C(C(=C\O)/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C(C)(C)F
InChIInChI=1S/C25H29F6N7O3/c1-23(2,26)20(32)15(12-39)21(40)36-19(14-3-5-24(27,28)6-4-14)16-10-38-18(34-16)7-13(8-33-38)9-37-11-17(25(29,30)31)35-22(37)41/h7-8,10,12,14,17,19,32,39H,3-6,9,11H2,1-2H3,(H,35,41)(H,36,40)/b15-12+,32-20-/t17-,19-/m0/s1
InChIKeyVLEDJVMOPFVOGW-YUEROWNISA-N
MW589.54 g/mol
LogP4.38
Rot. Bonds8

About (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide

(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide (PubChem CID 154642661) has the molecular formula C25H29F6N7O3 and a molecular weight of 589.54 g/mol. Its IUPAC name is (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide.

Molecular Properties

Compound Name(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide
PubChem CID154642661
Molecular FormulaC25H29F6N7O3
Molecular Weight589.54 g/mol
Exact Mass589.22
IUPAC Name(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide
SMILES[H]/N=C(C(=C\O)/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C(C)(C)F
InChIInChI=1S/C25H29F6N7O3/c1-23(2,26)20(32)15(12-39)21(40)36-19(14-3-5-24(27,28)6-4-14)16-10-38-18(34-16)7-13(8-33-38)9-37-11-17(25(29,30)31)35-22(37)41/h7-8,10,12,14,17,19,32,39H,3-6,9,11H2,1-2H3,(H,35,41)(H,36,40)/b15-12+,32-20-/t17-,19-/m0/s1
InChIKeyVLEDJVMOPFVOGW-YUEROWNISA-N
XLogP4.38
TPSA135.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.54
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide?
The IUPAC name of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide (CID 154642661) is (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide.
What is the SMILES notation for (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide?
The canonical SMILES for (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide is [H]/N=C(C(=C\O)/C(=O)N[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1)\C(C)(C)F.
What is the InChIKey of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide?
The InChIKey is VLEDJVMOPFVOGW-YUEROWNISA-N. The full InChI is InChI=1S/C25H29F6N7O3/c1-23(2,26)20(32)15(12-39)21(40)36-19(14-3-5-24(27,28)6-4-14)16-10-38-18(34-16)7-13(8-33-38)9-37-11-17(25(29,30)31)35-22(37)41/h7-8,10,12,14,17,19,32,39H,3-6,9,11H2,1-2H3,(H,35,41)(H,36,40)/b15-12+,32-20-/t17-,19-/m0/s1.
What are the key properties of (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide?
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide has a molecular weight of 589.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-fluoro-2-(hydroxymethylidene)-3-imino-4-methylpentanamide is sourced from PubChem (CID 154642661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).