N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide

C21H26F5N5O — CID 167245247

About N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide

N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide (PubChem CID 167245247) has the molecular formula C21H26F5N5O and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
• PubChem CID: 167245247
• Molecular Formula: C21H26F5N5O
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.21
• IUPAC Name: N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide
• SMILES: N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C21H26F5N5O/c22-20(23)6-3-12(4-7-20)18(27)15-11-31-16(29-15)9-14(10-28-31)19(13-1-2-13)30-17(32)5-8-21(24,25)26/h9-13,18-19H,1-8,27H2,(H,30,32)/t18-,19?/m0/s1
• InChIKey: SXRLPTFQAUXDBI-OYKVQYDMSA-N
• XLogP: 4.46
• TPSA: 85.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

The IUPAC name of N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide (CID 167245247) is N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide.

What is the SMILES notation for N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

The canonical SMILES for N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide is N[C@H](c1cn2ncc(C(NC(=O)CCC(F)(F)F)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

The InChIKey is SXRLPTFQAUXDBI-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H26F5N5O/c22-20(23)6-3-12(4-7-20)18(27)15-11-31-16(29-15)9-14(10-28-31)19(13-1-2-13)30-17(32)5-8-21(24,25)26/h9-13,18-19H,1-8,27H2,(H,30,32)/t18-,19?/m0/s1.

What are the key properties of N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide?

N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide has a molecular weight of 459.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-cyclopropylmethyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 167245247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).