1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H22ClFN8O3S — CID 58925754

About 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 58925754) has the molecular formula C28H22ClFN8O3S and a molecular weight of 605.06 g/mol. Its IUPAC name is 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 58925754
• Molecular Formula: C28H22ClFN8O3S
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.12
• IUPAC Name: 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1nc2[nH]nc(-n3cncc3-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2s1)C1CC1
• InChI: InChI=1S/C28H22ClFN8O3S/c29-19-11-17(33-26(41)28(9-10-28)25(40)32-16-5-3-15(30)4-6-16)7-8-18(19)20-12-31-13-38(20)23-21-22(36-37-23)34-27(42-21)35-24(39)14-1-2-14/h3-8,11-14H,1-2,9-10H2,(H,32,40)(H,33,41)(H2,34,35,36,37,39)
• InChIKey: XNTKBQTZQHUXJZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 146.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 58925754) is 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1nc2[nH]nc(-n3cncc3-c3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)c2s1)C1CC1.

What is the InChIKey of 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is XNTKBQTZQHUXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN8O3S/c29-19-11-17(33-26(41)28(9-10-28)25(40)32-16-5-3-15(30)4-6-16)7-8-18(19)20-12-31-13-38(20)23-21-22(36-37-23)34-27(42-21)35-24(39)14-1-2-14/h3-8,11-14H,1-2,9-10H2,(H,32,40)(H,33,41)(H2,34,35,36,37,39).

What are the key properties of 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 605.06 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-chloro-4-[3-[5-(cyclopropanecarbonylamino)-1H-pyrazolo[5,4-d][1,3]thiazol-3-yl]imidazol-4-yl]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 58925754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).