2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde

C24H25FN4O3 — CID 143310867

IUPAC2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde
SMILESCc1nc2[nH]cc(C(=O)C=O)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C24H25FN4O3/c1-14-11-29(15(2)10-28(14)12-17-4-6-18(25)7-5-17)24(32)19-8-20-21(22(31)13-30)9-26-23(20)27-16(19)3/h4-9,13-15H,10-12H2,1-3H3,(H,26,27)/t14-,15?/m0/s1
InChIKeySVQNCMVPBLWGBC-MLCCFXAWSA-N
MW436.49 g/mol
LogP3.13
Rot. Bonds5

About 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde

2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde (PubChem CID 143310867) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde
PubChem CID143310867
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde
SMILESCc1nc2[nH]cc(C(=O)C=O)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C24H25FN4O3/c1-14-11-29(15(2)10-28(14)12-17-4-6-18(25)7-5-17)24(32)19-8-20-21(22(31)13-30)9-26-23(20)27-16(19)3/h4-9,13-15H,10-12H2,1-3H3,(H,26,27)/t14-,15?/m0/s1
InChIKeySVQNCMVPBLWGBC-MLCCFXAWSA-N
XLogP3.13
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-[[6-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)pyrazin-2-yl]amino]-2-(4-fluorophenyl)pyrrolidine-1-carbaldehyde
CID 56834890
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-(2-pyridyl)-1H-indole-7-carboxamide
CID 507860
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507884
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507935
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958791
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958837
2-[2-(Oxan-4-Ylamino)pyrimidin-4-Yl]-5-(Phenylmethyl)-6,7-Dihydro-1~{h}-Pyrrolo[3,2-C]pyridin-4-One
CID 126480560
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-2-(5-fluoro-1H-indol-3-yl)-5,11-dihydro-5-methyl-
CID 466845
6H-Dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)-
CID 5327622

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde (CID 143310867) is 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde is Cc1nc2[nH]cc(C(=O)C=O)c2cc1C(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde?
The InChIKey is SVQNCMVPBLWGBC-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-14-11-29(15(2)10-28(14)12-17-4-6-18(25)7-5-17)24(32)19-8-20-21(22(31)13-30)9-26-23(20)27-16(19)3/h4-9,13-15H,10-12H2,1-3H3,(H,26,27)/t14-,15?/m0/s1.
What are the key properties of 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde?
2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde has a molecular weight of 436.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 143310867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).