[2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane

C32H37ClF5N9O3 — CID 142558713

About [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane

[2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane (PubChem CID 142558713) has the molecular formula C32H37ClF5N9O3 and a molecular weight of 726.15 g/mol. Its IUPAC name is [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane
• PubChem CID: 142558713
• Molecular Formula: C32H37ClF5N9O3
• Molecular Weight: 726.15 g/mol
• Exact Mass: 725.26
• IUPAC Name: [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane
• SMILES: C=N/C=N\N(c1cc(C(COC(=O)NCC(F)(F)F)N2C(=O)C(c3ccc(-c4ccn(C)n4)cc3)N=C2N)ccc1Cl)C(F)F.CC(C)(C)C
• InChI: InChI=1S/C27H25ClF5N9O3.C5H12/c1-35-14-37-42(24(29)30)20-11-17(7-8-18(20)28)21(12-45-26(44)36-13-27(31,32)33)41-23(43)22(38-25(41)34)16-5-3-15(4-6-16)19-9-10-40(2)39-19;1-5(2,3)4/h3-11,14,21-22,24H,1,12-13H2,2H3,(H2,34,38)(H,36,44);1-4H3/b37-14-
• InChIKey: FYDDFMJKZAOAID-QPOQWYNXSA-N
• XLogP: 6.69
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.15
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane?

The IUPAC name of [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane (CID 142558713) is [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane.

What is the SMILES notation for [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane?

The canonical SMILES for [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane is C=N/C=N\N(c1cc(C(COC(=O)NCC(F)(F)F)N2C(=O)C(c3ccc(-c4ccn(C)n4)cc3)N=C2N)ccc1Cl)C(F)F.CC(C)(C)C.

What is the InChIKey of [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane?

The InChIKey is FYDDFMJKZAOAID-QPOQWYNXSA-N. The full InChI is InChI=1S/C27H25ClF5N9O3.C5H12/c1-35-14-37-42(24(29)30)20-11-17(7-8-18(20)28)21(12-45-26(44)36-13-27(31,32)33)41-23(43)22(38-25(41)34)16-5-3-15(4-6-16)19-9-10-40(2)39-19;1-5(2,3)4/h3-11,14,21-22,24H,1,12-13H2,2H3,(H2,34,38)(H,36,44);1-4H3/b37-14-;.

What are the key properties of [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane?

[2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane has a molecular weight of 726.15 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane is sourced from PubChem (CID 142558713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).