4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid

C23H21FN4O4 — CID 25007247

IUPAC4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H21FN4O4/c1-13-9-16(5-8-18(13)23(31)32)14(2)28-22(30)20-10-19(26-12-27-20)21(29)25-11-15-3-6-17(24)7-4-15/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyUOBGAXQHCJTWJR-AWEZNQCLSA-N
MW436.44 g/mol
LogP3.04
Rot. Bonds7

About 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 25007247) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID25007247
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ncn2)ccc1C(=O)O
InChIInChI=1S/C23H21FN4O4/c1-13-9-16(5-8-18(13)23(31)32)14(2)28-22(30)20-10-19(26-12-27-20)21(29)25-11-15-3-6-17(24)7-4-15/h3-10,12,14H,11H2,1-2H3,(H,25,29)(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyUOBGAXQHCJTWJR-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

Analyze 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid with MolForge

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Related Compounds

3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660
4-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]benzoic acid
CID 90654599
4-(2-Anilinopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164614684
3-[(2Z)-2-[5-[(2-aminopyrimidin-4-yl)methylcarbamoyl]-2-oxo-1H-indol-3-ylidene]ethyl]benzoic acid
CID 168283482
US8822534, Example 5-12
CID 59607908
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylbenzoic acid
CID 73295314

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid (CID 25007247) is 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is UOBGAXQHCJTWJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-13-9-16(5-8-18(13)23(31)32)14(2)28-22(30)20-10-19(26-12-27-20)21(29)25-11-15-3-6-17(24)7-4-15/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-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic 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-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 25007247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).