methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate

C20H22FN3O3 — CID 16668435

IUPACmethyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1F
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)15-11-24(10-14(15)12-6-2-4-8-16(12)21)19(25)18-13-7-3-5-9-17(13)22-23-18/h2,4,6,8,14-15H,3,5,7,9-11H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyCNTLEKXWLIZTBB-CABCVRRESA-N
MW371.41 g/mol
LogP2.46
Rot. Bonds3

About methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 16668435) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate
PubChem CID16668435
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Namemethyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1F
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)15-11-24(10-14(15)12-6-2-4-8-16(12)21)19(25)18-13-7-3-5-9-17(13)22-23-18/h2,4,6,8,14-15H,3,5,7,9-11H2,1H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyCNTLEKXWLIZTBB-CABCVRRESA-N
XLogP2.46
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate (CID 16668435) is methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)C[C@@H]1c1ccccc1F.
What is the InChIKey of methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is CNTLEKXWLIZTBB-CABCVRRESA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-27-20(26)15-11-24(10-14(15)12-6-2-4-8-16(12)21)19(25)18-13-7-3-5-9-17(13)22-23-18/h2,4,6,8,14-15H,3,5,7,9-11H2,1H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(2-fluorophenyl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16668435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).