N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

C31H30FN5O3 — CID 155285030

IUPACN-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C31H30FN5O3/c1-19(38)33-12-13-34-31(39)22-4-2-20(3-5-22)29-26-17-27-23(18-35-36-27)16-28(26)37(25-8-6-24(32)7-9-25)30(29)21-10-14-40-15-11-21/h2-9,16-18,21H,10-15H2,1H3,(H,33,38)(H,34,39)(H,35,36)
InChIKeyAQSKNGVBGOHSLZ-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.07
Rot. Bonds7

About N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide

N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (PubChem CID 155285030) has the molecular formula C31H30FN5O3 and a molecular weight of 539.61 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
PubChem CID155285030
Molecular FormulaC31H30FN5O3
Molecular Weight539.61 g/mol
Exact Mass539.23
IUPAC NameN-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C31H30FN5O3/c1-19(38)33-12-13-34-31(39)22-4-2-20(3-5-22)29-26-17-27-23(18-35-36-27)16-28(26)37(25-8-6-24(32)7-9-25)30(29)21-10-14-40-15-11-21/h2-9,16-18,21H,10-15H2,1H3,(H,33,38)(H,34,39)(H,35,36)
InChIKeyAQSKNGVBGOHSLZ-UHFFFAOYSA-N
XLogP5.07
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indazol-5-yl)-N-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 156291609
1-Ethyl-3-methyl-N-[3-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]carbonyl]phenyl]-1H-pyrazole-5-carboxamide
CID 9806464
2,5-dimethyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 9955996
5-methyl-2-prop-2-enyl-N-[3-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 22978065
2-ethyl-5-methyl-N-[2-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 22978073
4-[7-amino-8-(7-fluoro-1H-indazol-4-yl)-6-oxo-5H-1,5-naphthyridin-3-yl]-N,N-dimethylbenzamide
CID 172291704
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(1H-pyrazol-4-yl)phenyl)methanone
CID 46880814
N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-9H-carbazole-2-carboxamide
CID 134143330
Phenyl-1H-pyrazol-3-yl)-1H-indole-6-carboxylic acidisobutyl-methyl-amide
CID 135957039
N-[(2-methylpyrazol-3-yl)methyl]-2-(4-phenyl-1H-pyrazol-5-yl)-1H-indole-6-carboxamide
CID 136016386
2-(5-benzyl-1H-pyrazol-3-yl)-N-[(2-methylpyrazol-3-yl)methyl]-1H-indole-6-carboxamide
CID 136016410
2-(5-benzyl-1H-pyrazol-3-yl)-3-[[(4-fluorophenyl)methylamino]methyl]-N-methyl-N-(2-methylpropyl)-1H-indole-6-carboxamide
CID 136016422

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide (CID 155285030) is N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is CC(=O)NCCNC(=O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
The InChIKey is AQSKNGVBGOHSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3/c1-19(38)33-12-13-34-31(39)22-4-2-20(3-5-22)29-26-17-27-23(18-35-36-27)16-28(26)37(25-8-6-24(32)7-9-25)30(29)21-10-14-40-15-11-21/h2-9,16-18,21H,10-15H2,1H3,(H,33,38)(H,34,39)(H,35,36).
What are the key properties of N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide?
N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide has a molecular weight of 539.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzamide is sourced from PubChem (CID 155285030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).