2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate

C30H38F6N9O4- — CID 166454715

About 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate

2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate (PubChem CID 166454715) has the molecular formula C30H38F6N9O4- and a molecular weight of 702.68 g/mol. Its IUPAC name is 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate.

Molecular Properties

• Compound Name: 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate
• PubChem CID: 166454715
• Molecular Formula: C30H38F6N9O4-
• Molecular Weight: 702.68 g/mol
• Exact Mass: 702.30
• IUPAC Name: 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate
• SMILES: CC(C)/N=C(\N=C\N)C(/[O-])=N/[C@H](c1cn2ncc([C@H]3C[C@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C30H39F6N9O4/c1-16(2)40-23(38-15-37)24(46)43-22(17-3-6-29(33,34)7-4-17)19-13-45-27(42-19)41-18(12-39-45)20-11-28(48,26(31)32)9-10-44(20)25(47)21-5-8-30(35,36)14-49-21/h12-13,15-17,20-22,26,48H,3-11,14H2,1-2H3,(H,43,46)(H2,37,38,40)/p-1/t20-,21+,22+,28+/m1/s1
• InChIKey: WNGHTUSJUHVUDR-VYZXROPESA-M
• XLogP: 3.02
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.68
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate?

The IUPAC name of 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate (CID 166454715) is 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate.

What is the SMILES notation for 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate?

The canonical SMILES for 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate is CC(C)/N=C(\N=C\N)C(/[O-])=N/[C@H](c1cn2ncc([C@H]3C[C@](O)(C(F)F)CCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate?

The InChIKey is WNGHTUSJUHVUDR-VYZXROPESA-M. The full InChI is InChI=1S/C30H39F6N9O4/c1-16(2)40-23(38-15-37)24(46)43-22(17-3-6-29(33,34)7-4-17)19-13-45-27(42-19)41-18(12-39-45)20-11-28(48,26(31)32)9-10-44(20)25(47)21-5-8-30(35,36)14-49-21/h12-13,15-17,20-22,26,48H,3-11,14H2,1-2H3,(H,43,46)(H2,37,38,40)/p-1/t20-,21+,22+,28+/m1/s1.

What are the key properties of 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate?

2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate has a molecular weight of 702.68 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(aminomethylideneamino)-N-[(S)-(4,4-difluorocyclohexyl)-[3-[(2R,4S)-4-(difluoromethyl)-1-[(2S)-5,5-difluorooxane-2-carbonyl]-4-hydroxypiperidin-2-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]methyl]-2-propan-2-yliminoethanimidate is sourced from PubChem (CID 166454715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).