4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C23H21FN4O4 — CID 25006490

IUPAC4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C23H21FN4O4/c1-13-9-15(3-8-18(13)24)11-25-21(29)19-10-20(27-12-26-19)22(30)28-14(2)16-4-6-17(7-5-16)23(31)32/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyZHPFDYVKPFIGDJ-AWEZNQCLSA-N
MW436.44 g/mol
LogP3.04
Rot. Bonds7

About 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 25006490) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID25006490
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C23H21FN4O4/c1-13-9-15(3-8-18(13)24)11-25-21(29)19-10-20(27-12-26-19)22(30)28-14(2)16-4-6-17(7-5-16)23(31)32/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyZHPFDYVKPFIGDJ-AWEZNQCLSA-N
XLogP3.04
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 25006490) is 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)ncn2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is ZHPFDYVKPFIGDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-13-9-15(3-8-18(13)24)11-25-21(29)19-10-20(27-12-26-19)22(30)28-14(2)16-4-6-17(7-5-16)23(31)32/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 436.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 25006490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).