N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide

C25H22FN5O3 — CID 90920524

IUPACN-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NCC1CCNC1C(=O)C(=O)c1c[nH]c2c(-c3ccn[nH]3)ccc(F)c12)c1ccccc1
InChIInChI=1S/C25H22FN5O3/c26-18-7-6-16(19-9-11-30-31-19)22-20(18)17(13-28-22)23(32)24(33)21-15(8-10-27-21)12-29-25(34)14-4-2-1-3-5-14/h1-7,9,11,13,15,21,27-28H,8,10,12H2,(H,29,34)(H,30,31)
InChIKeyJBSROLYXVMERRA-UHFFFAOYSA-N
MW459.48 g/mol
LogP2.86
Rot. Bonds7

About N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide

N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 90920524) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID90920524
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC NameN-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NCC1CCNC1C(=O)C(=O)c1c[nH]c2c(-c3ccn[nH]3)ccc(F)c12)c1ccccc1
InChIInChI=1S/C25H22FN5O3/c26-18-7-6-16(19-9-11-30-31-19)22-20(18)17(13-28-22)23(32)24(33)21-15(8-10-27-21)12-29-25(34)14-4-2-1-3-5-14/h1-7,9,11,13,15,21,27-28H,8,10,12H2,(H,29,34)(H,30,31)
InChIKeyJBSROLYXVMERRA-UHFFFAOYSA-N
XLogP2.86
TPSA119.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

PF-477736
CID 135565545
2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
CID 135984730
2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-fluoro-7-(1H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507867
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-tetrazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507871
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (CID 90920524) is N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide is O=C(NCC1CCNC1C(=O)C(=O)c1c[nH]c2c(-c3ccn[nH]3)ccc(F)c12)c1ccccc1.
What is the InChIKey of N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is JBSROLYXVMERRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-18-7-6-16(19-9-11-30-31-19)22-20(18)17(13-28-22)23(32)24(33)21-15(8-10-27-21)12-29-25(34)14-4-2-1-3-5-14/h1-7,9,11,13,15,21,27-28H,8,10,12H2,(H,29,34)(H,30,31).
What are the key properties of N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 459.48 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 90920524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).