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

C26H23ClF3N7O3 — CID 129242685

IUPAC3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4nc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C26H23ClF3N7O3/c1-25(14-6-3-13(4-7-14)5-10-17(38)39)18-20(31)33-22(34-21(18)35-24(25)40)19-15-8-9-16(27)32-23(15)37(36-19)12-2-11-26(28,29)30/h3-4,6-9H,2,5,10-12H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t25-/m0/s1
InChIKeyFSXOSEWRRMLRLF-VWLOTQADSA-N
MW573.96 g/mol
LogP4.74
Rot. Bonds8

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

3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242685) has the molecular formula C26H23ClF3N7O3 and a molecular weight of 573.96 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129242685
Molecular FormulaC26H23ClF3N7O3
Molecular Weight573.96 g/mol
Exact Mass573.15
IUPAC Name3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4nc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C26H23ClF3N7O3/c1-25(14-6-3-13(4-7-14)5-10-17(38)39)18-20(31)33-22(34-21(18)35-24(25)40)19-15-8-9-16(27)32-23(15)37(36-19)12-2-11-26(28,29)30/h3-4,6-9H,2,5,10-12H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t25-/m0/s1
InChIKeyFSXOSEWRRMLRLF-VWLOTQADSA-N
XLogP4.74
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.96
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

sGC activator 1
CID 129242560
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
US10030027, Example 4B
CID 129242477
US10030027, Example 33B
CID 129242533
US10030027, Example 217A
CID 129242559
US10030027, Example 34AA
CID 129242607
US10030027, Example 58B
CID 129242614
US10030027, Example 22A
CID 129242619
US10030027, Example 118A
CID 129242631
US10030027, Example 26B
CID 129242638
US10030027, Example 27B
CID 129242640
US10030027, Example 114A
CID 129242650

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242685) is 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4nc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is FSXOSEWRRMLRLF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23ClF3N7O3/c1-25(14-6-3-13(4-7-14)5-10-17(38)39)18-20(31)33-22(34-21(18)35-24(25)40)19-15-8-9-16(27)32-23(15)37(36-19)12-2-11-26(28,29)30/h3-4,6-9H,2,5,10-12H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t25-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 573.96 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).