2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid

C22H16ClF5N8O5 — CID 129242759

IUPAC2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
SMILESCC1(c2nn(CC(=O)O)c(=O)o2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C22H16ClF5N8O5/c1-20(18-34-36(7-11(37)38)19(40)41-18)12-14(29)30-16(31-15(12)32-17(20)39)13-9-3-2-8(23)6-10(9)35(33-13)5-4-21(24,25)22(26,27)28/h2-3,6H,4-5,7H2,1H3,(H,37,38)(H3,29,30,31,32,39)
InChIKeyGHYQKPREZMZEAF-UHFFFAOYSA-N
MW602.86 g/mol
LogP2.81
Rot. Bonds7

About 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid

2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid (PubChem CID 129242759) has the molecular formula C22H16ClF5N8O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
PubChem CID129242759
Molecular FormulaC22H16ClF5N8O5
Molecular Weight602.86 g/mol
Exact Mass602.09
IUPAC Name2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid
SMILESCC1(c2nn(CC(=O)O)c(=O)o2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C22H16ClF5N8O5/c1-20(18-34-36(7-11(37)38)19(40)41-18)12-14(29)30-16(31-15(12)32-17(20)39)13-9-3-2-8(23)6-10(9)35(33-13)5-4-21(24,25)22(26,27)28/h2-3,6H,4-5,7H2,1H3,(H,37,38)(H3,29,30,31,32,39)
InChIKeyGHYQKPREZMZEAF-UHFFFAOYSA-N
XLogP2.81
TPSA184.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid with MolForge

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Related Compounds

sGC activator 1
CID 129242560
US10030027, Example 33B
CID 129242533
US10030027, Example 28B
CID 129242573
US10030027, Example 29B
CID 129242591
US10030027, Example 34AA
CID 129242607
US10030027, Example 58B
CID 129242614
US10030027, Example 27B
CID 129242640
US10030027, Example 140A
CID 129242689
US10030027, Example 41B
CID 129242705
US10030027, Example 47B
CID 129242712
US10030027, Example 157A
CID 129242719
US10030027, Example 262B
CID 129242725

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid (CID 129242759) is 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid is CC1(c2nn(CC(=O)O)c(=O)o2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?
The InChIKey is GHYQKPREZMZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N8O5/c1-20(18-34-36(7-11(37)38)19(40)41-18)12-14(29)30-16(31-15(12)32-17(20)39)13-9-3-2-8(23)6-10(9)35(33-13)5-4-21(24,25)22(26,27)28/h2-3,6H,4-5,7H2,1H3,(H,37,38)(H3,29,30,31,32,39).
What are the key properties of 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid?
2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid has a molecular weight of 602.86 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-oxo-1,3,4-oxadiazol-3-yl]acetic acid is sourced from PubChem (CID 129242759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).