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

C25H22FN5O3 — CID 68583988

IUPACN-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3c(-c4ccn[nH]4)ccc(F)c23)C1)c1ccccc1
InChIInChI=1S/C25H22FN5O3/c26-19-7-6-17(20-8-10-29-30-20)22-21(19)18(13-27-22)23(32)25(34)31-11-9-15(14-31)12-28-24(33)16-4-2-1-3-5-16/h1-8,10,13,15,27H,9,11-12,14H2,(H,28,33)(H,29,30)
InChIKeyYFEGTQNMHBWIFH-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.16
Rot. Bonds6

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

N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 68583988) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID68583988
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC NameN-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3c(-c4ccn[nH]4)ccc(F)c23)C1)c1ccccc1
InChIInChI=1S/C25H22FN5O3/c26-19-7-6-17(20-8-10-29-30-20)22-21(19)18(13-27-22)23(32)25(34)31-11-9-15(14-31)12-28-24(33)16-4-2-1-3-5-16/h1-8,10,13,15,27H,9,11-12,14H2,(H,28,33)(H,29,30)
InChIKeyYFEGTQNMHBWIFH-UHFFFAOYSA-N
XLogP3.16
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide (CID 68583988) is N-[[1-[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-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide is O=C(NCC1CCN(C(=O)C(=O)c2c[nH]c3c(-c4ccn[nH]4)ccc(F)c23)C1)c1ccccc1.
What is the InChIKey of N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is YFEGTQNMHBWIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-19-7-6-17(20-8-10-29-30-20)22-21(19)18(13-27-22)23(32)25(34)31-11-9-15(14-31)12-28-24(33)16-4-2-1-3-5-16/h1-8,10,13,15,27H,9,11-12,14H2,(H,28,33)(H,29,30).
What are the key properties of N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide?
N-[[1-[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 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 68583988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).