2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

C26H32FN5O4 — CID 71088608

IUPAC2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1nc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)C(C(=O)C(=O)N(C)C)CN2
InChIInChI=1S/C26H32FN5O4/c1-15-13-32(16(2)12-31(15)14-17-6-8-18(27)9-7-17)25(34)20-10-19-21(22(33)26(35)30(3)4)11-28-23(19)29-24(20)36-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,28,29)/t15-,16+,21?/m0/s1
InChIKeyZTOHNWWUGMVDMJ-PTHSTZKBSA-N
MW497.57 g/mol
LogP2.13
Rot. Bonds6

About 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 71088608) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID71088608
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCOc1nc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)C(C(=O)C(=O)N(C)C)CN2
InChIInChI=1S/C26H32FN5O4/c1-15-13-32(16(2)12-31(15)14-17-6-8-18(27)9-7-17)25(34)20-10-19-21(22(33)26(35)30(3)4)11-28-23(19)29-24(20)36-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,28,29)/t15-,16+,21?/m0/s1
InChIKeyZTOHNWWUGMVDMJ-PTHSTZKBSA-N
XLogP2.13
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide with MolForge

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Related Compounds

N-ethyl-2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
CID 71179284
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 23433308
ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen
CID 143310861
ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
CID 58905306
ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
CID 59989962
ethyl 3-[2-(dimethylamino)-2-oxoacetyl]-5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxyindole-1-carboxylate
CID 10153044
[(2R,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 59676253
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-(methoxymethyl)indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989959
ethyl 5-[2-(dimethylamino)-2-oxoacetyl]-3-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indole-1-carboxylate
CID 23526804
[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 69269823
ethynyl(dimethyl)silane;N-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-3-iodo-6-methoxy-2-pyridinyl]acetamide;N-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-3-(2-trimethylsilylethynyl)-2-pyridinyl]acetamide
CID 157234859
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-(hydroxymethyl)-2-methoxyphenoxy]ethanone
CID 54273953

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 71088608) is 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is COc1nc2c(cc1C(=O)N1C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]1C)C(C(=O)C(=O)N(C)C)CN2.
What is the InChIKey of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is ZTOHNWWUGMVDMJ-PTHSTZKBSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-15-13-32(16(2)12-31(15)14-17-6-8-18(27)9-7-17)25(34)20-10-19-21(22(33)26(35)30(3)4)11-28-23(19)29-24(20)36-5/h6-10,15-16,21H,11-14H2,1-5H3,(H,28,29)/t15-,16+,21?/m0/s1.
What are the key properties of 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 497.57 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 71088608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).