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

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 157031677) has the molecular formula C24H25F5N6O3 and a molecular weight of 540.49 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]pyridine-2-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]pyridine-2-carboxamide
PubChem CID	157031677
Molecular Formula	C24H25F5N6O3
Molecular Weight	540.49 g/mol
Exact Mass	540.19
IUPAC Name	N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyridine-2-carboxamide
SMILES	O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3ccccn3)C3CCC(F)(F)CC3)nc2c1
InChI	InChI=1S/C24H25F5N6O3/c25-23(26)7-4-14(5-8-23)20(34-22(38)16-3-1-2-10-30-16)17-13-35-18(32-17)11-15(12-31-35)21(37)33-19(36)6-9-24(27,28)29/h1-3,10-14,20-21,37H,4-9H2,(H,33,36)(H,34,38)/t20-,21+/m0/s1
InChIKey	DCCPGCSNOGCOCT-LEWJYISDSA-N
XLogP	3.87
TPSA	121.51 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.49
LogP ≤ 5	3.87
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'}

Related Compounds

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]pyridine-2-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]pyridine-2-carboxamide (CID 157031677) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyridine-2-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]pyridine-2-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]pyridine-2-carboxamide is O=C(CCC(F)(F)F)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3ccccn3)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]pyridine-2-carboxamide?

The InChIKey is DCCPGCSNOGCOCT-LEWJYISDSA-N. The full InChI is InChI=1S/C24H25F5N6O3/c25-23(26)7-4-14(5-8-23)20(34-22(38)16-3-1-2-10-30-16)17-13-35-18(32-17)11-15(12-31-35)21(37)33-19(36)6-9-24(27,28)29/h1-3,10-14,20-21,37H,4-9H2,(H,33,36)(H,34,38)/t20-,21+/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]pyridine-2-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 540.49 g/mol, XLogP of 3.87, 8 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]pyridine-2-carboxamide is sourced from PubChem (CID 157031677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).