2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

C28H29FN4O4 — CID 70306994

IUPAC2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILESC=C(O)c1ccc2c(c1C)CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C28H29FN4O4/c1-16-10-19(4-8-24(16)29)12-30-28(37)25-11-20(31-15-32-25)13-33(14-27(35)36)26-9-7-22-17(2)21(18(3)34)5-6-23(22)26/h4-6,8,10-11,15,26,34H,3,7,9,12-14H2,1-2H3,(H,30,37)(H,35,36)/t26-/m0/s1
InChIKeyPLFCSWKBIWBDDI-SANMLTNESA-N
MW504.56 g/mol
LogP4.27
Rot. Bonds9

About 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (PubChem CID 70306994) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
PubChem CID70306994
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILESC=C(O)c1ccc2c(c1C)CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1
InChIInChI=1S/C28H29FN4O4/c1-16-10-19(4-8-24(16)29)12-30-28(37)25-11-20(31-15-32-25)13-33(14-27(35)36)26-9-7-22-17(2)21(18(3)34)5-6-23(22)26/h4-6,8,10-11,15,26,34H,3,7,9,12-14H2,1-2H3,(H,30,37)(H,35,36)/t26-/m0/s1
InChIKeyPLFCSWKBIWBDDI-SANMLTNESA-N
XLogP4.27
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (CID 70306994) is 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is C=C(O)c1ccc2c(c1C)CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)ncn1.
What is the InChIKey of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The InChIKey is PLFCSWKBIWBDDI-SANMLTNESA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-16-10-19(4-8-24(16)29)12-30-28(37)25-11-20(31-15-32-25)13-33(14-27(35)36)26-9-7-22-17(2)21(18(3)34)5-6-23(22)26/h4-6,8,10-11,15,26,34H,3,7,9,12-14H2,1-2H3,(H,30,37)(H,35,36)/t26-/m0/s1.
What are the key properties of 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid has a molecular weight of 504.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is sourced from PubChem (CID 70306994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).