(3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen

C27H36F2N8O5 — CID 166454684

IUPAC(3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen
SMILES[H]/N=C(C(=O)N[C@H](c1cn2ncc([C@@H]3COCCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C(C1CC1)C1CC1)\C(C)=N/O.[H][H]
InChIInChI=1S/C27H34F2N8O5.H2/c1-14(35-40)22(30)24(38)34-23(21(15-2-3-15)16-4-5-16)18-11-37-26(33-18)32-17(10-31-37)19-12-41-9-8-36(19)25(39)20-6-7-27(28,29)13-42-20;/h10-11,15-16,19-21,23,30,40H,2-9,12-13H2,1H3,(H,34,38);1H/b30-22+,35-14-;/t19-,20-,23+;/m0./s1
InChIKeyQFUVPWDCKWNAFU-JPAMMCRFSA-N
MW590.63 g/mol
LogP2.55
Rot. Bonds9

About (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen

(3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen (PubChem CID 166454684) has the molecular formula C27H36F2N8O5 and a molecular weight of 590.63 g/mol. Its IUPAC name is (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen.

Molecular Properties

Compound Name(3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen
PubChem CID166454684
Molecular FormulaC27H36F2N8O5
Molecular Weight590.63 g/mol
Exact Mass590.28
IUPAC Name(3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen
SMILES[H]/N=C(C(=O)N[C@H](c1cn2ncc([C@@H]3COCCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C(C1CC1)C1CC1)\C(C)=N/O.[H][H]
InChIInChI=1S/C27H34F2N8O5.H2/c1-14(35-40)22(30)24(38)34-23(21(15-2-3-15)16-4-5-16)18-11-37-26(33-18)32-17(10-31-37)19-12-41-9-8-36(19)25(39)20-6-7-27(28,29)13-42-20;/h10-11,15-16,19-21,23,30,40H,2-9,12-13H2,1H3,(H,34,38);1H/b30-22+,35-14-;/t19-,20-,23+;/m0./s1
InChIKeyQFUVPWDCKWNAFU-JPAMMCRFSA-N
XLogP2.55
TPSA167.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?
The IUPAC name of (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen (CID 166454684) is (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen.
What is the SMILES notation for (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?
The canonical SMILES for (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen is [H]/N=C(C(=O)N[C@H](c1cn2ncc([C@@H]3COCCN3C(=O)[C@@H]3CCC(F)(F)CO3)nc2n1)C(C1CC1)C1CC1)\C(C)=N/O.[H][H].
What is the InChIKey of (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?
The InChIKey is QFUVPWDCKWNAFU-JPAMMCRFSA-N. The full InChI is InChI=1S/C27H34F2N8O5.H2/c1-14(35-40)22(30)24(38)34-23(21(15-2-3-15)16-4-5-16)18-11-37-26(33-18)32-17(10-31-37)19-12-41-9-8-36(19)25(39)20-6-7-27(28,29)13-42-20;/h10-11,15-16,19-21,23,30,40H,2-9,12-13H2,1H3,(H,34,38);1H/b30-22+,35-14-;/t19-,20-,23+;/m0./s1.
What are the key properties of (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen?
(3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen has a molecular weight of 590.63 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(1S)-2,2-dicyclopropyl-1-[3-[(3R)-4-[(2S)-5,5-difluorooxane-2-carbonyl]morpholin-3-yl]imidazo[1,2-b][1,2,4]triazin-6-yl]ethyl]-3-hydroxyimino-2-iminobutanamide;molecular hydrogen is sourced from PubChem (CID 166454684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).