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

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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).