N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

C37H39FN6O3 — CID 118711180

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C37H39FN6O3/c1-4-5-35(45)32-21-39-44(26(32)3)30-13-11-29(12-14-30)40-37(47)33-23-43(34-15-6-25(2)20-31(33)34)24-36(46)42-18-16-41(17-19-42)22-27-7-9-28(38)10-8-27/h6-15,20-21,23H,4-5,16-19,22,24H2,1-3H3,(H,40,47)
InChIKeyOEQBTCBROKYGDY-UHFFFAOYSA-N
MW634.76 g/mol
LogP6.16
Rot. Bonds10

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (PubChem CID 118711180) has the molecular formula C37H39FN6O3 and a molecular weight of 634.76 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
PubChem CID118711180
Molecular FormulaC37H39FN6O3
Molecular Weight634.76 g/mol
Exact Mass634.31
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(C)cc34)cc2)c1C
InChIInChI=1S/C37H39FN6O3/c1-4-5-35(45)32-21-39-44(26(32)3)30-13-11-29(12-14-30)40-37(47)33-23-43(34-15-6-25(2)20-31(33)34)24-36(46)42-18-16-41(17-19-42)22-27-7-9-28(38)10-8-27/h6-15,20-21,23H,4-5,16-19,22,24H2,1-3H3,(H,40,47)
InChIKeyOEQBTCBROKYGDY-UHFFFAOYSA-N
XLogP6.16
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide (CID 118711180) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c4ccc(C)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
The InChIKey is OEQBTCBROKYGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O3/c1-4-5-35(45)32-21-39-44(26(32)3)30-13-11-29(12-14-30)40-37(47)33-23-43(34-15-6-25(2)20-31(33)34)24-36(46)42-18-16-41(17-19-42)22-27-7-9-28(38)10-8-27/h6-15,20-21,23H,4-5,16-19,22,24H2,1-3H3,(H,40,47).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide has a molecular weight of 634.76 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-methylindole-3-carboxamide is sourced from PubChem (CID 118711180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).