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]prop-2-enoate

C27H21ClF5N7O3 — CID 129242806

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]prop-2-enoate

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]prop-2-enoate (PubChem CID 129242806) has the molecular formula C27H21ClF5N7O3 and a molecular weight of 621.95 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]prop-2-enoate.

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]prop-2-enoate
• PubChem CID: 129242806
• Molecular Formula: C27H21ClF5N7O3
• Molecular Weight: 621.95 g/mol
• Exact Mass: 621.13
• 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]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)nc1
• InChI: InChI=1S/C27H21ClF5N7O3/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/h3-8,11-12H,9-10H2,1-2H3,(H3,34,36,37,38,42)
• InChIKey: UEEZXWJOJOQTPU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.95
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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]prop-2-enoate?

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]prop-2-enoate (CID 129242806) 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]prop-2-enoate.

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]prop-2-enoate?

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]prop-2-enoate is COC(=O)C=Cc1ccc(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]prop-2-enoate?

The InChIKey is UEEZXWJOJOQTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF5N7O3/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/h3-8,11-12H,9-10H2,1-2H3,(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]prop-2-enoate?

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]prop-2-enoate has a molecular weight of 621.95 g/mol, XLogP of 5.16, 7 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]prop-2-enoate is sourced from PubChem (CID 129242806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).