4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid

C27H24F5N7O3 — CID 129242834

IUPAC4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid
SMILESCC1(c2ccc(CCCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C27H24F5N7O3/c1-25(15-9-7-14(8-10-15)4-2-6-17(40)41)18-20(33)35-22(36-21(18)37-24(25)42)19-16-5-3-12-34-23(16)39(38-19)13-11-26(28,29)27(30,31)32/h3,5,7-10,12H,2,4,6,11,13H2,1H3,(H,40,41)(H3,33,35,36,37,42)
InChIKeyARFXWZOTBAIEID-UHFFFAOYSA-N
MW589.53 g/mol
LogP4.72
Rot. Bonds9

About 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid

4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid (PubChem CID 129242834) has the molecular formula C27H24F5N7O3 and a molecular weight of 589.53 g/mol. Its IUPAC name is 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid
PubChem CID129242834
Molecular FormulaC27H24F5N7O3
Molecular Weight589.53 g/mol
Exact Mass589.19
IUPAC Name4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid
SMILESCC1(c2ccc(CCCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C27H24F5N7O3/c1-25(15-9-7-14(8-10-15)4-2-6-17(40)41)18-20(33)35-22(36-21(18)37-24(25)42)19-16-5-3-12-34-23(16)39(38-19)13-11-26(28,29)27(30,31)32/h3,5,7-10,12H,2,4,6,11,13H2,1H3,(H,40,41)(H3,33,35,36,37,42)
InChIKeyARFXWZOTBAIEID-UHFFFAOYSA-N
XLogP4.72
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.53
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid with MolForge

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Related Compounds

sGC activator 1
CID 129242560
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
4-[4-amino-1-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 168279948
4-[4-amino-1-[(4R)-2-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76901411
3-[1-(2,3-Difluoro-4-methylbenzyl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 117799224
US10087188, Example 94
CID 121455583
US10030027, Example 33B
CID 129242533
US10030027, Example 217A
CID 129242559
US10030027, Example 34AA
CID 129242607
US10030027, Example 211A
CID 129242612
US10030027, Example 22A
CID 129242619

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid (CID 129242834) is 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid is CC1(c2ccc(CCCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid?
The InChIKey is ARFXWZOTBAIEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N7O3/c1-25(15-9-7-14(8-10-15)4-2-6-17(40)41)18-20(33)35-22(36-21(18)37-24(25)42)19-16-5-3-12-34-23(16)39(38-19)13-11-26(28,29)27(30,31)32/h3,5,7-10,12H,2,4,6,11,13H2,1H3,(H,40,41)(H3,33,35,36,37,42).
What are the key properties of 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid?
4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid has a molecular weight of 589.53 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-5-methyl-6-oxo-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]butanoic acid is sourced from PubChem (CID 129242834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).