methyl 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]propanoate

C27H23ClF5N7O3 — CID 140793106

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 140793106) has the molecular formula C27H23ClF5N7O3 and a molecular weight of 623.97 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

• Compound Name: methyl 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]propanoate
• PubChem CID: 140793106
• Molecular Formula: C27H23ClF5N7O3
• Molecular Weight: 623.97 g/mol
• Exact Mass: 623.15
• IUPAC Name: methyl 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]propanoate
• SMILES: COC(=O)CCc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)nc1
• InChI: InChI=1S/C27H23ClF5N7O3/c1-25(17-7-3-13(12-35-17)4-8-18(41)43-2)19-21(34)36-23(37-22(19)38-24(25)42)20-15-6-5-14(28)11-16(15)40(39-20)10-9-26(29,30)27(31,32)33/h3,5-7,11-12H,4,8-10H2,1-2H3,(H3,34,36,37,38,42)
• InChIKey: AQMRACOLVOYMRC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?

The IUPAC name of methyl 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]propanoate (CID 140793106) is methyl 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]propanoate.

What is the SMILES notation for methyl 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]propanoate?

The canonical SMILES for methyl 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]propanoate is COC(=O)CCc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)nc1.

What is the InChIKey of methyl 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]propanoate?

The InChIKey is AQMRACOLVOYMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF5N7O3/c1-25(17-7-3-13(12-35-17)4-8-18(41)43-2)19-21(34)36-23(37-22(19)38-24(25)42)20-15-6-5-14(28)11-16(15)40(39-20)10-9-26(29,30)27(31,32)33/h3,5-7,11-12H,4,8-10H2,1-2H3,(H3,34,36,37,38,42).

What are the key properties of methyl 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]propanoate?

methyl 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]propanoate has a molecular weight of 623.97 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]propanoate is sourced from PubChem (CID 140793106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).