1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C30H32ClFN6O2 — CID 156501443

IUPAC1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(NCCOC)cc4F)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C30H32ClFN6O2/c1-5-25(39)37-15-30(16-37)12-20(13-30)38-18(3)26(27-22-14-34-35-24(22)10-17(2)28(27)31)29(36-38)21-7-6-19(11-23(21)32)33-8-9-40-4/h5-7,10-11,14,20,33H,1,8-9,12-13,15-16H2,2-4H3,(H,34,35)
InChIKeyMXTDHZCCUZJGCA-UHFFFAOYSA-N
MW563.08 g/mol
LogP5.91
Rot. Bonds8

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156501443) has the molecular formula C30H32ClFN6O2 and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID156501443
Molecular FormulaC30H32ClFN6O2
Molecular Weight563.08 g/mol
Exact Mass562.23
IUPAC Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4ccc(NCCOC)cc4F)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C30H32ClFN6O2/c1-5-25(39)37-15-30(16-37)12-20(13-30)38-18(3)26(27-22-14-34-35-24(22)10-17(2)28(27)31)29(36-38)21-7-6-19(11-23(21)32)33-8-9-40-4/h5-7,10-11,14,20,33H,1,8-9,12-13,15-16H2,2-4H3,(H,34,35)
InChIKeyMXTDHZCCUZJGCA-UHFFFAOYSA-N
XLogP5.91
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156501443) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4ccc(NCCOC)cc4F)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.
What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is MXTDHZCCUZJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-5-25(39)37-15-30(16-37)12-20(13-30)38-18(3)26(27-22-14-34-35-24(22)10-17(2)28(27)31)29(36-38)21-7-6-19(11-23(21)32)33-8-9-40-4/h5-7,10-11,14,20,33H,1,8-9,12-13,15-16H2,2-4H3,(H,34,35).
What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 563.08 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-[2-fluoro-4-(2-methoxyethylamino)phenyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156501443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).