methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate

C24H28FN5O3 — CID 140894489

IUPACmethyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CC[C@@H](N(C)C)C2)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-27(2)20-9-10-29(15-20)24(32)30(19-8-7-17-13-26-28(3)22(17)12-19)14-18-6-5-16(11-21(18)25)23(31)33-4/h5-8,11-13,20H,9-10,14-15H2,1-4H3/t20-/m1/s1
InChIKeyOUXYYYVOKBEAAF-HXUWFJFHSA-N
MW453.52 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate

methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate (PubChem CID 140894489) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
PubChem CID140894489
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Namemethyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CC[C@@H](N(C)C)C2)c2ccc3cnn(C)c3c2)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-27(2)20-9-10-29(15-20)24(32)30(19-8-7-17-13-26-28(3)22(17)12-19)14-18-6-5-16(11-21(18)25)23(31)33-4/h5-8,11-13,20H,9-10,14-15H2,1-4H3/t20-/m1/s1
InChIKeyOUXYYYVOKBEAAF-HXUWFJFHSA-N
XLogP3.26
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 4-[ethyl-(1-phenylmethoxycarbonylpiperidin-4-yl)amino]-1,5-dimethylindazole-6-carboxylate
CID 154623710
Methyl 4-((1h-indazol-1-yl)methyl)benzoate
CID 62140735
Methyl 4-((2h-indazol-2-yl)methyl)benzoate
CID 168655027
Methyl 4-[2-(4-fluorobenzyl)-2H-indazol-3-yl]benzoate
CID 11581274
Methyl 4-[[[1-(4-fluorophenyl)indazole-5-carbonyl]amino]methyl]benzoate
CID 22480243
Methyl 4-[1-[(4-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120780
Methyl 2-[4-(trifluoromethyl)phenyl]indazole-6-carboxylate
CID 57718448
Methyl 4-[(5-fluoroindazol-1-yl)methyl]benzoate
CID 83414554
1-(5-Fluoro-1-isobutyl-1H-indazol-7-ylmethyl)-1H-indazole-5-carboxylic acid methyl ester
CID 118251582
Methyl 1-[[1-(2-methylpropyl)-5-(trifluoromethyl)indazol-7-yl]methyl]indazole-5-carboxylate
CID 118251651
6-[2-[(2-Fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
CID 126506462
4-[2-[(2-Fluoro-4-methoxycarbonylphenyl)methyl-sulfinatoamino]ethyl]-1-methylindazole
CID 126506799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate (CID 140894489) is methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate is COC(=O)c1ccc(CN(C(=O)N2CC[C@@H](N(C)C)C2)c2ccc3cnn(C)c3c2)c(F)c1.
What is the InChIKey of methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
The InChIKey is OUXYYYVOKBEAAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-27(2)20-9-10-29(15-20)24(32)30(19-8-7-17-13-26-28(3)22(17)12-19)14-18-6-5-16(11-21(18)25)23(31)33-4/h5-8,11-13,20H,9-10,14-15H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate?
methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate has a molecular weight of 453.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).