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

C25H28FN5O4 — CID 10367931

IUPAC2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=O)N3CCN([C@H](C)c4ccc(F)cc4)C[C@H]3C)cc12
InChIInChI=1S/C25H28FN5O4/c1-14-13-30(15(2)16-5-7-17(26)8-6-16)9-10-31(14)25(34)19-11-18-20(21(32)23(33)27-3)12-28-22(18)29-24(19)35-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,27,33)(H,28,29)/t14-,15-/m1/s1
InChIKeyZULDGRNBRXJAPC-HUUCEWRRSA-N
MW481.53 g/mol
LogP2.55
Rot. Bonds6

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

2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (PubChem CID 10367931) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
PubChem CID10367931
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide
SMILESCNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=O)N3CCN([C@H](C)c4ccc(F)cc4)C[C@H]3C)cc12
InChIInChI=1S/C25H28FN5O4/c1-14-13-30(15(2)16-5-7-17(26)8-6-16)9-10-31(14)25(34)19-11-18-20(21(32)23(33)27-3)12-28-22(18)29-24(19)35-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,27,33)(H,28,29)/t14-,15-/m1/s1
InChIKeyZULDGRNBRXJAPC-HUUCEWRRSA-N
XLogP2.55
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

Bms-378806
CID 5495818
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-, (2S)-
CID 5495819
1-[5-[[3-[2,4-bis(fluoranyl)phenyl]-6,8-dihydro-5~{H}-imidazo[1,5-a]pyrazin-7-yl]carbonyl]-6-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-[(3~{R})-3-oxidanylpyrrolidin-1-yl]ethane-1,2-dione
CID 16758225
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310
4-[[(3S,4R)-3-fluoro-1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162650738
Piperazine, 4-benzoyl-1-(2-(4-methoxy-1H-pyrrolo(2,3-b)pyridin-3-yl)-1,2-dioxoethyl)-2-methyl-
CID 5495820
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10027534
N-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 10154537
1-(3-fluoro-4-(3-(2-(4-methylpiperazin-1-yl)acetyl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081472
1-(4-(3-(2-(dimethylamino)acetyl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081500
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 25030803

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The IUPAC name of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide (CID 10367931) is 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide.
What is the SMILES notation for 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The canonical SMILES for 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is CNC(=O)C(=O)c1c[nH]c2nc(OC)c(C(=O)N3CCN([C@H](C)c4ccc(F)cc4)C[C@H]3C)cc12.
What is the InChIKey of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
The InChIKey is ZULDGRNBRXJAPC-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-14-13-30(15(2)16-5-7-17(26)8-6-16)9-10-31(14)25(34)19-11-18-20(21(32)23(33)27-3)12-28-22(18)29-24(19)35-4/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,27,33)(H,28,29)/t14-,15-/m1/s1.
What are the key properties of 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide?
2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide has a molecular weight of 481.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-4-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-2-oxoacetamide is sourced from PubChem (CID 10367931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).