N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C30H24F3N5O5 — CID 10348416

IUPACN-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1ccc[n+]([O-])c1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H24F3N5O5/c1-19(28-35-27-25(5-2-14-34-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-3-15-36(42)17-21)26(40)16-20-6-12-24(13-7-20)43-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
InChIKeyGJYSTNPOXMTWIE-LJQANCHMSA-N
MW591.55 g/mol
LogP4.35
Rot. Bonds8

About N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 10348416) has the molecular formula C30H24F3N5O5 and a molecular weight of 591.55 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID10348416
Molecular FormulaC30H24F3N5O5
Molecular Weight591.55 g/mol
Exact Mass591.17
IUPAC NameN-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1ccc[n+]([O-])c1)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H24F3N5O5/c1-19(28-35-27-25(5-2-14-34-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-3-15-36(42)17-21)26(40)16-20-6-12-24(13-7-20)43-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1
InChIKeyGJYSTNPOXMTWIE-LJQANCHMSA-N
XLogP4.35
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 10348416) is N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(O)cc1)N(Cc1ccc[n+]([O-])c1)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GJYSTNPOXMTWIE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H24F3N5O5/c1-19(28-35-27-25(5-2-14-34-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-3-15-36(42)17-21)26(40)16-20-6-12-24(13-7-20)43-30(31,32)33/h2-15,17,19,39H,16,18H2,1H3/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 591.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-hydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 10348416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).