4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C23H19ClF5N9O2 — CID 54675682

IUPAC4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCn1cc(NC(=O)C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cn1
InChIInChI=1S/C23H19ClF5N9O2/c1-21(19(39)32-11-8-31-37(2)9-11)14-16(30)33-18(34-17(14)35-20(21)40)15-12-4-3-10(24)7-13(12)38(36-15)6-5-22(25,26)23(27,28)29/h3-4,7-9H,5-6H2,1-2H3,(H,32,39)(H3,30,33,34,35,40)
InChIKeyPXAUQZZOSYLSIM-UHFFFAOYSA-N
MW583.91 g/mol
LogP3.90
Rot. Bonds6

About 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 54675682) has the molecular formula C23H19ClF5N9O2 and a molecular weight of 583.91 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID54675682
Molecular FormulaC23H19ClF5N9O2
Molecular Weight583.91 g/mol
Exact Mass583.13
IUPAC Name4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCn1cc(NC(=O)C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cn1
InChIInChI=1S/C23H19ClF5N9O2/c1-21(19(39)32-11-8-31-37(2)9-11)14-16(30)33-18(34-17(14)35-20(21)40)15-12-4-3-10(24)7-13(12)38(36-15)6-5-22(25,26)23(27,28)29/h3-4,7-9H,5-6H2,1-2H3,(H,32,39)(H3,30,33,34,35,40)
InChIKeyPXAUQZZOSYLSIM-UHFFFAOYSA-N
XLogP3.90
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.91
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 54675682) is 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cn1cc(NC(=O)C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5cc(Cl)ccc45)nc(N)c32)cn1.
What is the InChIKey of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is PXAUQZZOSYLSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N9O2/c1-21(19(39)32-11-8-31-37(2)9-11)14-16(30)33-18(34-17(14)35-20(21)40)15-12-4-3-10(24)7-13(12)38(36-15)6-5-22(25,26)23(27,28)29/h3-4,7-9H,5-6H2,1-2H3,(H,32,39)(H3,30,33,34,35,40).
What are the key properties of 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 583.91 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazol-3-yl]-5-methyl-N-(1-methylpyrazol-4-yl)-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 54675682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).