3-[6-[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]-3-pyridinyl]propanoic acid

C26H21ClF5N7O3 — CID 129242700

IUPAC3-[6-[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]-3-pyridinyl]propanoic acid
SMILESCC1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C26H21ClF5N7O3/c1-24(16-6-2-12(11-34-16)3-7-17(40)41)18-20(33)35-22(36-21(18)37-23(24)42)19-14-5-4-13(27)10-15(14)39(38-19)9-8-25(28,29)26(30,31)32/h2,4-6,10-11H,3,7-9H2,1H3,(H,40,41)(H3,33,35,36,37,42)
InChIKeySCKTYCCMAMRBQL-UHFFFAOYSA-N
MW609.94 g/mol
LogP4.99
Rot. Bonds8

About 3-[6-[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]-3-pyridinyl]propanoic acid

3-[6-[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]-3-pyridinyl]propanoic acid (PubChem CID 129242700) has the molecular formula C26H21ClF5N7O3 and a molecular weight of 609.94 g/mol. Its IUPAC name is 3-[6-[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]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[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]-3-pyridinyl]propanoic acid
PubChem CID129242700
Molecular FormulaC26H21ClF5N7O3
Molecular Weight609.94 g/mol
Exact Mass609.13
IUPAC Name3-[6-[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]-3-pyridinyl]propanoic acid
SMILESCC1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C26H21ClF5N7O3/c1-24(16-6-2-12(11-34-16)3-7-17(40)41)18-20(33)35-22(36-21(18)37-23(24)42)19-14-5-4-13(27)10-15(14)39(38-19)9-8-25(28,29)26(30,31)32/h2,4-6,10-11H,3,7-9H2,1H3,(H,40,41)(H3,33,35,36,37,42)
InChIKeySCKTYCCMAMRBQL-UHFFFAOYSA-N
XLogP4.99
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.94
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[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]-3-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[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]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[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]-3-pyridinyl]propanoic acid (CID 129242700) is 3-[6-[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]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[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]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[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]-3-pyridinyl]propanoic acid is CC1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)C(F)(F)F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[6-[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]-3-pyridinyl]propanoic acid?
The InChIKey is SCKTYCCMAMRBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF5N7O3/c1-24(16-6-2-12(11-34-16)3-7-17(40)41)18-20(33)35-22(36-21(18)37-23(24)42)19-14-5-4-13(27)10-15(14)39(38-19)9-8-25(28,29)26(30,31)32/h2,4-6,10-11H,3,7-9H2,1H3,(H,40,41)(H3,33,35,36,37,42).
What are the key properties of 3-[6-[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]-3-pyridinyl]propanoic acid?
3-[6-[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]-3-pyridinyl]propanoic acid has a molecular weight of 609.94 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[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]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 129242700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).