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

C25H30F5N7O3 — CID 154987823

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]-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
InChIInChI=1S/C25H30F5N7O3/c1-13(2)20(31)16(12-38)22(39)35-21(15-3-5-24(26,27)6-4-15)17-10-37-19(33-17)7-14(8-32-37)9-36-11-18(25(28,29)30)34-23(36)40/h7-8,10,12-13,15,18,21,31,38H,3-6,9,11H2,1-2H3,(H,34,40)(H,35,39)/b16-12+,31-20+/t18-,21-/m0/s1
InChIKeyIRASDVQZEYZEFD-SGSZXQSASA-N
MW571.55 g/mol
LogP4.29
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]-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]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide (PubChem CID 154987823) has the molecular formula C25H30F5N7O3 and a molecular weight of 571.55 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]-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]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide
PubChem CID154987823
Molecular FormulaC25H30F5N7O3
Molecular Weight571.55 g/mol
Exact Mass571.23
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]-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
InChIInChI=1S/C25H30F5N7O3/c1-13(2)20(31)16(12-38)22(39)35-21(15-3-5-24(26,27)6-4-15)17-10-37-19(33-17)7-14(8-32-37)9-36-11-18(25(28,29)30)34-23(36)40/h7-8,10,12-13,15,18,21,31,38H,3-6,9,11H2,1-2H3,(H,34,40)(H,35,39)/b16-12+,31-20+/t18-,21-/m0/s1
InChIKeyIRASDVQZEYZEFD-SGSZXQSASA-N
XLogP4.29
TPSA135.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.55
LogP ≤ 54.29
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4,4,4-trifluoro-2-(hydroxymethylidene)-3-iminobutanamide
CID 154987794
(2E)-N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5,5,5-trifluoro-2-hydroxyimino-3-iminopentanamide
CID 154642688
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-fluorocyclopropyl)-1,2-oxazole-4-carboxamide
CID 154984128
N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxamide
CID 154984172
N-[(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(1-methylcyclopropyl)-1,2-oxazole-4-carboxamide
CID 154984040
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxamide
CID 154984031
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417785
tert-butyl N-[(S)-(4,4-difluorocyclohexyl)-(7-propylimidazo[1,2-b]pyridazin-2-yl)methyl]carbamate
CID 167245846
CID 174062080
CID 174062080
CID 174062203
CID 174062203
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-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 167221508

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]-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]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide (CID 154987823) 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]-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]-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]-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.
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]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide?
The InChIKey is IRASDVQZEYZEFD-SGSZXQSASA-N. The full InChI is InChI=1S/C25H30F5N7O3/c1-13(2)20(31)16(12-38)22(39)35-21(15-3-5-24(26,27)6-4-15)17-10-37-19(33-17)7-14(8-32-37)9-36-11-18(25(28,29)30)34-23(36)40/h7-8,10,12-13,15,18,21,31,38H,3-6,9,11H2,1-2H3,(H,34,40)(H,35,39)/b16-12+,31-20+/t18-,21-/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]-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]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide has a molecular weight of 571.55 g/mol, XLogP of 4.29, 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]-2-(hydroxymethylidene)-3-imino-4-methylpentanamide is sourced from PubChem (CID 154987823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).