1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C31H39ClFN7O2 — CID 166543527

IUPAC1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(N4CCN(CC(C)(C)O)CC45CCC5)c(-c4c(Cl)c(F)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C31H39ClFN7O2/c1-5-24(41)38-16-30(17-38)12-20(13-30)40-19(2)25(26-21-14-34-35-23(21)11-22(33)27(26)32)28(36-40)39-10-9-37(15-29(3,4)42)18-31(39)7-6-8-31/h5,11,14,20,42H,1,6-10,12-13,15-18H2,2-4H3,(H,34,35)
InChIKeyPEGMWECLTHQKSK-UHFFFAOYSA-N
MW596.15 g/mol
LogP4.69
Rot. Bonds6

About 1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166543527) has the molecular formula C31H39ClFN7O2 and a molecular weight of 596.15 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-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-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID166543527
Molecular FormulaC31H39ClFN7O2
Molecular Weight596.15 g/mol
Exact Mass595.28
IUPAC Name1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(N4CCN(CC(C)(C)O)CC45CCC5)c(-c4c(Cl)c(F)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C31H39ClFN7O2/c1-5-24(41)38-16-30(17-38)12-20(13-30)40-19(2)25(26-21-14-34-35-23(21)11-22(33)27(26)32)28(36-40)39-10-9-37(15-29(3,4)42)18-31(39)7-6-8-31/h5,11,14,20,42H,1,6-10,12-13,15-18H2,2-4H3,(H,34,35)
InChIKeyPEGMWECLTHQKSK-UHFFFAOYSA-N
XLogP4.69
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.15
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-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-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166543527) is 1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-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-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-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-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(N4CCN(CC(C)(C)O)CC45CCC5)c(-c4c(Cl)c(F)cc5[nH]ncc45)c3C)C2)C1.
What is the InChIKey of 1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is PEGMWECLTHQKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN7O2/c1-5-24(41)38-16-30(17-38)12-20(13-30)40-19(2)25(26-21-14-34-35-23(21)11-22(33)27(26)32)28(36-40)39-10-9-37(15-29(3,4)42)18-31(39)7-6-8-31/h5,11,14,20,42H,1,6-10,12-13,15-18H2,2-4H3,(H,34,35).
What are the key properties of 1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 596.15 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-[8-(2-hydroxy-2-methylpropyl)-5,8-diazaspiro[3.5]nonan-5-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166543527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).