(Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide

C44H56F5N10O3P — CID 178058260

IUPAC(Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide
SMILESC/C=C(C)\N=C(\N=C\C(=C/C)c1ccc(C2C[C@H]2CCN(C=O)[C@H](CC(=C/N)/C=N/C(F)F)C(=O)NC(C)(C)Cn2nc(C(F)(F)P)cc2-c2ccc(=O)[nH]n2)c(F)c1)C(C)CC
InChIInChI=1S/C44H56F5N10O3P/c1-8-26(4)40(53-27(5)9-2)51-23-29(10-3)30-11-12-32(34(45)19-30)33-18-31(33)15-16-58(25-60)37(17-28(21-50)22-52-42(46)47)41(62)54-43(6,7)24-59-36(20-38(57-59)44(48,49)63)35-13-14-39(61)56-55-35/h9-14,19-23,25-26,31,33,37,42H,8,15-18,24,50,63H2,1-7H3,(H,54,62)(H,56,61)/b27-9-,28-21-,29-10+,51-23+,52-22+,53-40+/t26?,31-,33?,37-/m1/s1
InChIKeyJSEYGRPJPDOJEY-MMKKPOKQSA-N
MW898.96 g/mol
LogP7.98
Rot. Bonds21

About (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide

(Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide (PubChem CID 178058260) has the molecular formula C44H56F5N10O3P and a molecular weight of 898.96 g/mol. Its IUPAC name is (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name(Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide
PubChem CID178058260
Molecular FormulaC44H56F5N10O3P
Molecular Weight898.96 g/mol
Exact Mass898.42
IUPAC Name(Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide
SMILESC/C=C(C)\N=C(\N=C\C(=C/C)c1ccc(C2C[C@H]2CCN(C=O)[C@H](CC(=C/N)/C=N/C(F)F)C(=O)NC(C)(C)Cn2nc(C(F)(F)P)cc2-c2ccc(=O)[nH]n2)c(F)c1)C(C)CC
InChIInChI=1S/C44H56F5N10O3P/c1-8-26(4)40(53-27(5)9-2)51-23-29(10-3)30-11-12-32(34(45)19-30)33-18-31(33)15-16-58(25-60)37(17-28(21-50)22-52-42(46)47)41(62)54-43(6,7)24-59-36(20-38(57-59)44(48,49)63)35-13-14-39(61)56-55-35/h9-14,19-23,25-26,31,33,37,42H,8,15-18,24,50,63H2,1-7H3,(H,54,62)(H,56,61)/b27-9-,28-21-,29-10+,51-23+,52-22+,53-40+/t26?,31-,33?,37-/m1/s1
InChIKeyJSEYGRPJPDOJEY-MMKKPOKQSA-N
XLogP7.98
TPSA176.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.96
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
The IUPAC name of (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide (CID 178058260) is (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide.
What is the SMILES notation for (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
The canonical SMILES for (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide is C/C=C(C)\N=C(\N=C\C(=C/C)c1ccc(C2C[C@H]2CCN(C=O)[C@H](CC(=C/N)/C=N/C(F)F)C(=O)NC(C)(C)Cn2nc(C(F)(F)P)cc2-c2ccc(=O)[nH]n2)c(F)c1)C(C)CC.
What is the InChIKey of (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
The InChIKey is JSEYGRPJPDOJEY-MMKKPOKQSA-N. The full InChI is InChI=1S/C44H56F5N10O3P/c1-8-26(4)40(53-27(5)9-2)51-23-29(10-3)30-11-12-32(34(45)19-30)33-18-31(33)15-16-58(25-60)37(17-28(21-50)22-52-42(46)47)41(62)54-43(6,7)24-59-36(20-38(57-59)44(48,49)63)35-13-14-39(61)56-55-35/h9-14,19-23,25-26,31,33,37,42H,8,15-18,24,50,63H2,1-7H3,(H,54,62)(H,56,61)/b27-9-,28-21-,29-10+,51-23+,52-22+,53-40+/t26?,31-,33?,37-/m1/s1.
What are the key properties of (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide?
(Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide has a molecular weight of 898.96 g/mol, XLogP of 7.98, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-5-amino-2-[2-[(1S)-2-[4-[(Z)-1-[C-butan-2-yl-N-[(Z)-but-2-en-2-yl]carbonimidoyl]iminobut-2-en-2-yl]-2-fluorophenyl]cyclopropyl]ethyl-formylamino]-4-[(E)-difluoromethyliminomethyl]-N-[1-[3-[difluoro(phosphanyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)pyrazol-1-yl]-2-methylpropan-2-yl]pent-4-enamide is sourced from PubChem (CID 178058260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).