1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea

C24H25FN6O2 — CID 70999217

IUPAC1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
SMILESCc1cc(F)cc(NC(=O)Nc2ccc3[nH]cc(C[C@@H](N)C(=O)N4CCC[C@H]4C#N)c3c2)c1
InChIInChI=1S/C24H25FN6O2/c1-14-7-16(25)10-18(8-14)30-24(33)29-17-4-5-22-20(11-17)15(13-28-22)9-21(27)23(32)31-6-2-3-19(31)12-26/h4-5,7-8,10-11,13,19,21,28H,2-3,6,9,27H2,1H3,(H2,29,30,33)/t19-,21+/m0/s1
InChIKeyQVAXPBFLVKXLEH-PZJWPPBQSA-N
MW448.50 g/mol
LogP3.64
Rot. Bonds5

About 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea

1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea (PubChem CID 70999217) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
PubChem CID70999217
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea
SMILESCc1cc(F)cc(NC(=O)Nc2ccc3[nH]cc(C[C@@H](N)C(=O)N4CCC[C@H]4C#N)c3c2)c1
InChIInChI=1S/C24H25FN6O2/c1-14-7-16(25)10-18(8-14)30-24(33)29-17-4-5-22-20(11-17)15(13-28-22)9-21(27)23(32)31-6-2-3-19(31)12-26/h4-5,7-8,10-11,13,19,21,28H,2-3,6,9,27H2,1H3,(H2,29,30,33)/t19-,21+/m0/s1
InChIKeyQVAXPBFLVKXLEH-PZJWPPBQSA-N
XLogP3.64
TPSA127.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea (CID 70999217) is 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea is Cc1cc(F)cc(NC(=O)Nc2ccc3[nH]cc(C[C@@H](N)C(=O)N4CCC[C@H]4C#N)c3c2)c1.
What is the InChIKey of 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea?
The InChIKey is QVAXPBFLVKXLEH-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-14-7-16(25)10-18(8-14)30-24(33)29-17-4-5-22-20(11-17)15(13-28-22)9-21(27)23(32)31-6-2-3-19(31)12-26/h4-5,7-8,10-11,13,19,21,28H,2-3,6,9,27H2,1H3,(H2,29,30,33)/t19-,21+/m0/s1.
What are the key properties of 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea?
1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea has a molecular weight of 448.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-1H-indol-5-yl]-3-(3-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 70999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).