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

C23H26FN5O3 — CID 134584079

IUPAC4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid
SMILESCN(C)[C@@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc3cnn(C)c3c2)C1
InChIInChI=1S/C23H26FN5O3/c1-26(2)19-8-9-28(14-19)23(32)29(13-17-5-4-15(22(30)31)10-20(17)24)18-7-6-16-12-25-27(3)21(16)11-18/h4-7,10-12,19H,8-9,13-14H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyWMWKGZBLCMATRX-LJQANCHMSA-N
MW439.49 g/mol
LogP3.17
Rot. Bonds5

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

4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid (PubChem CID 134584079) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid
PubChem CID134584079
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid
SMILESCN(C)[C@@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc3cnn(C)c3c2)C1
InChIInChI=1S/C23H26FN5O3/c1-26(2)19-8-9-28(14-19)23(32)29(13-17-5-4-15(22(30)31)10-20(17)24)18-7-6-16-12-25-27(3)21(16)11-18/h4-7,10-12,19H,8-9,13-14H2,1-3H3,(H,30,31)/t19-/m1/s1
InChIKeyWMWKGZBLCMATRX-LJQANCHMSA-N
XLogP3.17
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid (CID 134584079) is 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid is CN(C)[C@@H]1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc3cnn(C)c3c2)C1.
What is the InChIKey of 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid?
The InChIKey is WMWKGZBLCMATRX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-26(2)19-8-9-28(14-19)23(32)29(13-17-5-4-15(22(30)31)10-20(17)24)18-7-6-16-12-25-27(3)21(16)11-18/h4-7,10-12,19H,8-9,13-14H2,1-3H3,(H,30,31)/t19-/m1/s1.
What are the key properties of 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid?
4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid has a molecular weight of 439.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-(1-methylindazol-6-yl)amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 134584079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).