N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide

C22H19FN8O2 — CID 135347714

About N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide

N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide (PubChem CID 135347714) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide
• PubChem CID: 135347714
• Molecular Formula: C22H19FN8O2
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.16
• IUPAC Name: N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide
• SMILES: CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ncccn3)ccc2F)n1
• InChI: InChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)17-5-3-6-18(28-17)29-21(32)15-11-14(7-8-16(15)23)27-22(33)19-24-9-4-10-25-19/h3-13H,1-2H3,(H,27,33)(H,28,29,32)
• InChIKey: OZIODIXZGBCDDB-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide?

The IUPAC name of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide (CID 135347714) is N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide?

The canonical SMILES for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ncccn3)ccc2F)n1.

What is the InChIKey of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide?

The InChIKey is OZIODIXZGBCDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-13(2)31-12-26-30-20(31)17-5-3-6-18(28-17)29-21(32)15-11-14(7-8-16(15)23)27-22(33)19-24-9-4-10-25-19/h3-13H,1-2H3,(H,27,33)(H,28,29,32).

What are the key properties of N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide?

N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 135347714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).