N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide

C26H27F7N6O3 — CID 157030690

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide (PubChem CID 157030690) has the molecular formula C26H27F7N6O3 and a molecular weight of 604.53 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide
• PubChem CID: 157030690
• Molecular Formula: C26H27F7N6O3
• Molecular Weight: 604.53 g/mol
• Exact Mass: 604.20
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide
• SMILES: O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3cncc(CC(F)F)c3)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C26H27F7N6O3/c27-19(28)8-14-7-16(11-34-10-14)24(42)38-22(15-1-4-25(29,30)5-2-15)18-13-39-20(36-18)9-17(12-35-39)23(41)37-21(40)3-6-26(31,32)33/h7,9-13,15,19,22-23,41H,1-6,8H2,(H,37,40)(H,38,42)/t22-,23+/m0/s1
• InChIKey: YWJKFEDQDIVJJM-XZOQPEGZSA-N
• XLogP: 4.68
• TPSA: 121.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide (CID 157030690) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide is O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3cncc(CC(F)F)c3)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide?

The InChIKey is YWJKFEDQDIVJJM-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H27F7N6O3/c27-19(28)8-14-7-16(11-34-10-14)24(42)38-22(15-1-4-25(29,30)5-2-15)18-13-39-20(36-18)9-17(12-35-39)23(41)37-21(40)3-6-26(31,32)33/h7,9-13,15,19,22-23,41H,1-6,8H2,(H,37,40)(H,38,42)/t22-,23+/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide has a molecular weight of 604.53 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-5-(2,2-difluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 157030690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).