N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide

C29H31FN4O3S — CID 174169290

IUPACN-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
SMILESCC(C)(O)CN1Cc2cc(-c3sc(CC(N)CCCNC=O)cc3-c3ccc(C#N)c(F)c3)ccc2C1=O
InChIInChI=1S/C29H31FN4O3S/c1-29(2,37)16-34-15-21-10-19(7-8-24(21)28(34)36)27-25(18-5-6-20(14-31)26(30)11-18)13-23(38-27)12-22(32)4-3-9-33-17-35/h5-8,10-11,13,17,22,37H,3-4,9,12,15-16,32H2,1-2H3,(H,33,35)
InChIKeyQZMFLSOUCXTXNY-UHFFFAOYSA-N
MW534.66 g/mol
LogP4.22
Rot. Bonds11

About N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide

N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide (PubChem CID 174169290) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide.

Molecular Properties

Compound NameN-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
PubChem CID174169290
Molecular FormulaC29H31FN4O3S
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC NameN-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
SMILESCC(C)(O)CN1Cc2cc(-c3sc(CC(N)CCCNC=O)cc3-c3ccc(C#N)c(F)c3)ccc2C1=O
InChIInChI=1S/C29H31FN4O3S/c1-29(2,37)16-34-15-21-10-19(7-8-24(21)28(34)36)27-25(18-5-6-20(14-31)26(30)11-18)13-23(38-27)12-22(32)4-3-9-33-17-35/h5-8,10-11,13,17,22,37H,3-4,9,12,15-16,32H2,1-2H3,(H,33,35)
InChIKeyQZMFLSOUCXTXNY-UHFFFAOYSA-N
XLogP4.22
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
CID 174168752
4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166039
N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
CID 174169002
N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
CID 174169616
3-[2-(3-hydroxy-2,2-dimethylpropyl)-1-oxo-3H-isoindol-5-yl]-4-methylbenzoic acid
CID 69070755
4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174169102
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile
CID 174166292
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
CID 175819672
4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165869
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735170
4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166217

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide?
The IUPAC name of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide (CID 174169290) is N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide.
What is the SMILES notation for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide?
The canonical SMILES for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide is CC(C)(O)CN1Cc2cc(-c3sc(CC(N)CCCNC=O)cc3-c3ccc(C#N)c(F)c3)ccc2C1=O.
What is the InChIKey of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide?
The InChIKey is QZMFLSOUCXTXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-29(2,37)16-34-15-21-10-19(7-8-24(21)28(34)36)27-25(18-5-6-20(14-31)26(30)11-18)13-23(38-27)12-22(32)4-3-9-33-17-35/h5-8,10-11,13,17,22,37H,3-4,9,12,15-16,32H2,1-2H3,(H,33,35).
What are the key properties of N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide?
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide has a molecular weight of 534.66 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide is sourced from PubChem (CID 174169290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).