(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid

C42H48F2N8O3 — CID 161161548

IUPAC(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1ccc2[nH]ccc2n1.O=C(O)c1ccc2[nH]ccc2n1
InChIInChI=1S/C21H23FN4O.C13H19FN2.C8H6N2O2/c1-14-12-26(21(27)20-8-7-18-19(24-20)9-10-23-18)15(2)11-25(14)13-16-3-5-17(22)6-4-16;1-10-8-16(11(2)7-15-10)9-12-3-5-13(14)6-4-12;11-8(12)7-2-1-5-6(10-7)3-4-9-5/h3-10,14-15,23H,11-13H2,1-2H3;3-6,10-11,15H,7-9H2,1-2H3;1-4,9H,(H,11,12)/t14-,15+;10-,11+;/m01./s1
InChIKeyUPZJHFGJZQTBHY-JQOOXTBLSA-N
MW750.90 g/mol
LogP6.71
Rot. Bonds6

About (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid

(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid (PubChem CID 161161548) has the molecular formula C42H48F2N8O3 and a molecular weight of 750.90 g/mol. Its IUPAC name is (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid
PubChem CID161161548
Molecular FormulaC42H48F2N8O3
Molecular Weight750.90 g/mol
Exact Mass750.38
IUPAC Name(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1ccc2[nH]ccc2n1.O=C(O)c1ccc2[nH]ccc2n1
InChIInChI=1S/C21H23FN4O.C13H19FN2.C8H6N2O2/c1-14-12-26(21(27)20-8-7-18-19(24-20)9-10-23-18)15(2)11-25(14)13-16-3-5-17(22)6-4-16;1-10-8-16(11(2)7-15-10)9-12-3-5-13(14)6-4-12;11-8(12)7-2-1-5-6(10-7)3-4-9-5/h3-10,14-15,23H,11-13H2,1-2H3;3-6,10-11,15H,7-9H2,1-2H3;1-4,9H,(H,11,12)/t14-,15+;10-,11+;/m01./s1
InChIKeyUPZJHFGJZQTBHY-JQOOXTBLSA-N
XLogP6.71
TPSA133.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid (CID 161161548) is (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1ccc2[nH]ccc2n1.O=C(O)c1ccc2[nH]ccc2n1.
What is the InChIKey of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid?
The InChIKey is UPZJHFGJZQTBHY-JQOOXTBLSA-N. The full InChI is InChI=1S/C21H23FN4O.C13H19FN2.C8H6N2O2/c1-14-12-26(21(27)20-8-7-18-19(24-20)9-10-23-18)15(2)11-25(14)13-16-3-5-17(22)6-4-16;1-10-8-16(11(2)7-15-10)9-12-3-5-13(14)6-4-12;11-8(12)7-2-1-5-6(10-7)3-4-9-5/h3-10,14-15,23H,11-13H2,1-2H3;3-6,10-11,15H,7-9H2,1-2H3;1-4,9H,(H,11,12)/t14-,15+;10-,11+;/m01./s1.
What are the key properties of (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid?
(2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid has a molecular weight of 750.90 g/mol, XLogP of 6.71, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine;[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(1H-pyrrolo[3,2-b]pyridin-5-yl)methanone;1H-pyrrolo[3,2-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 161161548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).