N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H15Cl2F4N7O2 — CID 166545393

About N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 166545393) has the molecular formula C23H15Cl2F4N7O2 and a molecular weight of 568.32 g/mol. Its IUPAC name is N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 166545393
• Molecular Formula: C23H15Cl2F4N7O2
• Molecular Weight: 568.32 g/mol
• Exact Mass: 567.06
• IUPAC Name: N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(Nc1ccc(Oc2ncnc(NC3CC3)c2Cl)c(F)c1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
• InChI: InChI=1S/C23H15Cl2F4N7O2/c24-14-2-1-7-30-20(14)36-18(23(27,28)29)13(9-33-36)21(37)35-12-5-6-16(15(26)8-12)38-22-17(25)19(31-10-32-22)34-11-3-4-11/h1-2,5-11H,3-4H2,(H,35,37)(H,31,32,34)
• InChIKey: ZZOFCKUSQSLAGY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.32
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 166545393) is N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(Oc2ncnc(NC3CC3)c2Cl)c(F)c1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.

What is the InChIKey of N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is ZZOFCKUSQSLAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F4N7O2/c24-14-2-1-7-30-20(14)36-18(23(27,28)29)13(9-33-36)21(37)35-12-5-6-16(15(26)8-12)38-22-17(25)19(31-10-32-22)34-11-3-4-11/h1-2,5-11H,3-4H2,(H,35,37)(H,31,32,34).

What are the key properties of N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 568.32 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-chloro-6-(cyclopropylamino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 166545393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).