N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide

C35H22BrFN8O4 — CID 123394438

About N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide

N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide (PubChem CID 123394438) has the molecular formula C35H22BrFN8O4 and a molecular weight of 717.52 g/mol. Its IUPAC name is N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide
• PubChem CID: 123394438
• Molecular Formula: C35H22BrFN8O4
• Molecular Weight: 717.52 g/mol
• Exact Mass: 716.09
• IUPAC Name: N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide
• SMILES: Cc1ccnc(C(=O)Nc2cc(C#N)cc(Oc3cnc(-c4cc(Br)cc(C(=O)Nc5cc(F)cc(Oc6cncnc6)c5)c4)nc3)c2)c1
• InChI: InChI=1S/C35H22BrFN8O4/c1-20-2-3-41-32(4-20)35(47)45-26-5-21(14-38)6-28(12-26)48-31-17-42-33(43-18-31)22-7-23(9-24(36)8-22)34(46)44-27-10-25(37)11-29(13-27)49-30-15-39-19-40-16-30/h2-13,15-19H,1H3,(H,44,46)(H,45,47)
• InChIKey: DXCCHQCLVGLNKY-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 164.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.52
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide (CID 123394438) is N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide is Cc1ccnc(C(=O)Nc2cc(C#N)cc(Oc3cnc(-c4cc(Br)cc(C(=O)Nc5cc(F)cc(Oc6cncnc6)c5)c4)nc3)c2)c1.

What is the InChIKey of N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide?

The InChIKey is DXCCHQCLVGLNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BrFN8O4/c1-20-2-3-41-32(4-20)35(47)45-26-5-21(14-38)6-28(12-26)48-31-17-42-33(43-18-31)22-7-23(9-24(36)8-22)34(46)44-27-10-25(37)11-29(13-27)49-30-15-39-19-40-16-30/h2-13,15-19H,1H3,(H,44,46)(H,45,47).

What are the key properties of N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide?

N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 717.52 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-bromo-5-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-5-yl]oxy-5-cyanophenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 123394438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).