4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid

C26H30FN5O4 — CID 70309459

IUPAC4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2nn(C)cc2CN(CC(N)=O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C26H30FN5O4/c1-15-10-19(6-7-21(15)26(35)36)17(3)32(14-23(28)33)13-20-12-31(4)30-24(20)25(34)29-11-18-5-8-22(27)16(2)9-18/h5-10,12,17H,11,13-14H2,1-4H3,(H2,28,33)(H,29,34)(H,35,36)/t17-/m0/s1
InChIKeyFOQDTXNHOCBNAQ-KRWDZBQOSA-N
MW495.56 g/mol
LogP2.85
Rot. Bonds10

About 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid

4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (PubChem CID 70309459) has the molecular formula C26H30FN5O4 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
PubChem CID70309459
Molecular FormulaC26H30FN5O4
Molecular Weight495.56 g/mol
Exact Mass495.23
IUPAC Name4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2nn(C)cc2CN(CC(N)=O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F
InChIInChI=1S/C26H30FN5O4/c1-15-10-19(6-7-21(15)26(35)36)17(3)32(14-23(28)33)13-20-12-31(4)30-24(20)25(34)29-11-18-5-8-22(27)16(2)9-18/h5-10,12,17H,11,13-14H2,1-4H3,(H2,28,33)(H,29,34)(H,35,36)/t17-/m0/s1
InChIKeyFOQDTXNHOCBNAQ-KRWDZBQOSA-N
XLogP2.85
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid (CID 70309459) is 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2nn(C)cc2CN(CC(N)=O)[C@@H](C)c2ccc(C(=O)O)c(C)c2)ccc1F.
What is the InChIKey of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
The InChIKey is FOQDTXNHOCBNAQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30FN5O4/c1-15-10-19(6-7-21(15)26(35)36)17(3)32(14-23(28)33)13-20-12-31(4)30-24(20)25(34)29-11-18-5-8-22(27)16(2)9-18/h5-10,12,17H,11,13-14H2,1-4H3,(H2,28,33)(H,29,34)(H,35,36)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid?
4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid has a molecular weight of 495.56 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2-amino-2-oxoethyl)-[[3-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-1-methylpyrazol-4-yl]methyl]amino]ethyl]-2-methylbenzoic acid is sourced from PubChem (CID 70309459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).