4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide

C35H23BrF2N9O4+ — CID 123752962

About 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide

4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide (PubChem CID 123752962) has the molecular formula C35H23BrF2N9O4+ and a molecular weight of 751.53 g/mol. Its IUPAC name is 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide
• PubChem CID: 123752962
• Molecular Formula: C35H23BrF2N9O4+
• Molecular Weight: 751.53 g/mol
• Exact Mass: 750.10
• IUPAC Name: 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide
• SMILES: CNc1cc(NC(=O)c2cc(Br)ccn2)cc(Oc2cnc[n+](-c3cc(C#N)cc(C(=O)Nc4cc(F)c(F)c(Oc5cncnc5)c4)c3)c2)c1
• InChI: InChI=1S/C35H22BrF2N9O4/c1-40-23-8-24(46-35(49)31-7-22(36)2-3-44-31)10-27(9-23)50-29-16-43-19-47(17-29)26-5-20(13-39)4-21(6-26)34(48)45-25-11-30(37)33(38)32(12-25)51-28-14-41-18-42-15-28/h2-12,14-19,40H,1H3,(H-,45,46,48,49)/p+1
• InChIKey: FULBAJXCRMTLRE-UHFFFAOYSA-O
• XLogP: 6.59
• TPSA: 167.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.53
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide (CID 123752962) is 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide is CNc1cc(NC(=O)c2cc(Br)ccn2)cc(Oc2cnc[n+](-c3cc(C#N)cc(C(=O)Nc4cc(F)c(F)c(Oc5cncnc5)c4)c3)c2)c1.

What is the InChIKey of 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide?

The InChIKey is FULBAJXCRMTLRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H22BrF2N9O4/c1-40-23-8-24(46-35(49)31-7-22(36)2-3-44-31)10-27(9-23)50-29-16-43-19-47(17-29)26-5-20(13-39)4-21(6-26)34(48)45-25-11-30(37)33(38)32(12-25)51-28-14-41-18-42-15-28/h2-12,14-19,40H,1H3,(H-,45,46,48,49)/p+1.

What are the key properties of 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide?

4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide has a molecular weight of 751.53 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[1-[3-cyano-5-[(3,4-difluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]phenyl]pyrimidin-1-ium-5-yl]oxy-5-(methylamino)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 123752962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).