1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C22H21Cl2FN6OS — CID 10152411

About 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10152411) has the molecular formula C22H21Cl2FN6OS and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
• PubChem CID: 10152411
• Molecular Formula: C22H21Cl2FN6OS
• Molecular Weight: 507.42 g/mol
• Exact Mass: 506.09
• IUPAC Name: 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
• SMILES: Cc1nn(C)c2nc(NNC(=O)Nc3cc(-c4ccc(F)c(Cl)c4)c(Cl)s3)cc(C(C)C)c12
• InChI: InChI=1S/C22H21Cl2FN6OS/c1-10(2)13-8-17(26-21-19(13)11(3)30-31(21)4)28-29-22(32)27-18-9-14(20(24)33-18)12-5-6-16(25)15(23)7-12/h5-10H,1-4H3,(H,26,28)(H2,27,29,32)
• InChIKey: HAEYCTVXHBDAOC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.42
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The IUPAC name of 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10152411) is 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

What is the SMILES notation for 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The canonical SMILES for 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1nn(C)c2nc(NNC(=O)Nc3cc(-c4ccc(F)c(Cl)c4)c(Cl)s3)cc(C(C)C)c12.

What is the InChIKey of 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

The InChIKey is HAEYCTVXHBDAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN6OS/c1-10(2)13-8-17(26-21-19(13)11(3)30-31(21)4)28-29-22(32)27-18-9-14(20(24)33-18)12-5-6-16(25)15(23)7-12/h5-10H,1-4H3,(H,26,28)(H2,27,29,32).

What are the key properties of 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?

1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 507.42 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 10152411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).