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

C24H26F5N7O3 — CID 157031102

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

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 157031102) has the molecular formula C24H26F5N7O3 and a molecular weight of 555.51 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]-4-methylpyrimidine-5-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]-4-methylpyrimidine-5-carboxamide
• PubChem CID: 157031102
• Molecular Formula: C24H26F5N7O3
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.20
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide
• SMILES: Cc1ncncc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C24H26F5N7O3/c1-13-16(10-30-12-31-13)22(39)35-20(14-2-5-23(25,26)6-3-14)17-11-36-18(33-17)8-15(9-32-36)21(38)34-19(37)4-7-24(27,28)29/h8-12,14,20-21,38H,2-7H2,1H3,(H,34,37)(H,35,39)/t20-,21+/m0/s1
• InChIKey: ATAXQFPZJJCZPQ-LEWJYISDSA-N
• XLogP: 3.57
• TPSA: 134.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-4-methylpyrimidine-5-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]-4-methylpyrimidine-5-carboxamide (CID 157031102) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methylpyrimidine-5-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]-4-methylpyrimidine-5-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]-4-methylpyrimidine-5-carboxamide is Cc1ncncc1C(=O)N[C@H](c1cn2ncc([C@@H](O)NC(=O)CCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.

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]-4-methylpyrimidine-5-carboxamide?

The InChIKey is ATAXQFPZJJCZPQ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H26F5N7O3/c1-13-16(10-30-12-31-13)22(39)35-20(14-2-5-23(25,26)6-3-14)17-11-36-18(33-17)8-15(9-32-36)21(38)34-19(37)4-7-24(27,28)29/h8-12,14,20-21,38H,2-7H2,1H3,(H,34,37)(H,35,39)/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]-4-methylpyrimidine-5-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 157031102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).