N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide

C35H23F5N7O6+ — CID 123291321

IUPACN-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)Nc2cc(F)cc(Oc3cnc[n+](-c4ccc(OC(F)(F)F)cc4C(=O)Nc4cc(F)cc(Oc5cncnc5)c4)c3)c2)c1
InChIInChI=1S/C35H22F5N7O6/c1-50-24-4-5-44-31(13-24)34(49)46-23-7-21(37)9-27(11-23)52-29-16-43-19-47(17-29)32-3-2-25(53-35(38,39)40)12-30(32)33(48)45-22-6-20(36)8-26(10-22)51-28-14-41-18-42-15-28/h2-19H,1H3,(H-,45,46,48,49)/p+1
InChIKeyHPUKZGZRBDRCSA-UHFFFAOYSA-O
MW732.60 g/mol
LogP6.82
Rot. Bonds11

About N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide

N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide (PubChem CID 123291321) has the molecular formula C35H23F5N7O6+ and a molecular weight of 732.60 g/mol. Its IUPAC name is N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide
PubChem CID123291321
Molecular FormulaC35H23F5N7O6+
Molecular Weight732.60 g/mol
Exact Mass732.16
IUPAC NameN-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide
SMILESCOc1ccnc(C(=O)Nc2cc(F)cc(Oc3cnc[n+](-c4ccc(OC(F)(F)F)cc4C(=O)Nc4cc(F)cc(Oc5cncnc5)c4)c3)c2)c1
InChIInChI=1S/C35H22F5N7O6/c1-50-24-4-5-44-31(13-24)34(49)46-23-7-21(37)9-27(11-23)52-29-16-43-19-47(17-29)32-3-2-25(53-35(38,39)40)12-30(32)33(48)45-22-6-20(36)8-26(10-22)51-28-14-41-18-42-15-28/h2-19H,1H3,(H-,45,46,48,49)/p+1
InChIKeyHPUKZGZRBDRCSA-UHFFFAOYSA-O
XLogP6.82
TPSA150.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.60
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide with MolForge

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Related Compounds

4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
N-methyl-4-[2-(4-phenoxyanilino)quinazolin-6-yl]oxypyridine-2-carboxamide
CID 42641056
N-methyl-4-[2-[4-(trifluoromethoxy)anilino]quinazolin-6-yl]oxypyridine-2-carboxamide
CID 44602984
N-methyl-4-[2-[4-(trifluoromethyl)anilino]quinazolin-6-yl]oxypyridine-2-carboxamide
CID 44602985
2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
CID 46929748
N-methyl-4-[2-[3-(trifluoromethoxy)anilino]quinazolin-6-yl]oxypyridine-2-carboxamide
CID 57394289
4-[2-(4-methoxyanilino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 57394291

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide (CID 123291321) is N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide is COc1ccnc(C(=O)Nc2cc(F)cc(Oc3cnc[n+](-c4ccc(OC(F)(F)F)cc4C(=O)Nc4cc(F)cc(Oc5cncnc5)c4)c3)c2)c1.
What is the InChIKey of N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide?
The InChIKey is HPUKZGZRBDRCSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H22F5N7O6/c1-50-24-4-5-44-31(13-24)34(49)46-23-7-21(37)9-27(11-23)52-29-16-43-19-47(17-29)32-3-2-25(53-35(38,39)40)12-30(32)33(48)45-22-6-20(36)8-26(10-22)51-28-14-41-18-42-15-28/h2-19H,1H3,(H-,45,46,48,49)/p+1.
What are the key properties of N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide?
N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide has a molecular weight of 732.60 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[1-[2-[(3-fluoro-5-pyrimidin-5-yloxyphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]pyrimidin-1-ium-5-yl]oxyphenyl]-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123291321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).