iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane

C27H29IN7P — CID 156792242

IUPACiodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane
SMILESCc1cc(-c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C)C4)c2C)c2cnn(PI)c2c1
InChIInChI=1S/C27H29IN7P/c1-16-7-21(22-13-30-35(36-28)24(22)8-16)25-17(2)34(20-10-27(11-20)14-32(3)15-27)31-26(25)18-5-6-23-19(9-18)12-29-33(23)4/h5-9,12-13,20,36H,10-11,14-15H2,1-4H3
InChIKeyZVDQKFPDBXNWIT-UHFFFAOYSA-N
MW609.46 g/mol
LogP6.13
Rot. Bonds4

About iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane

iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane (PubChem CID 156792242) has the molecular formula C27H29IN7P and a molecular weight of 609.46 g/mol. Its IUPAC name is iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane.

Molecular Properties

Compound Nameiodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane
PubChem CID156792242
Molecular FormulaC27H29IN7P
Molecular Weight609.46 g/mol
Exact Mass609.13
IUPAC Nameiodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane
SMILESCc1cc(-c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C)C4)c2C)c2cnn(PI)c2c1
InChIInChI=1S/C27H29IN7P/c1-16-7-21(22-13-30-35(36-28)24(22)8-16)25-17(2)34(20-10-27(11-20)14-32(3)15-27)31-26(25)18-5-6-23-19(9-18)12-29-33(23)4/h5-9,12-13,20,36H,10-11,14-15H2,1-4H3
InChIKeyZVDQKFPDBXNWIT-UHFFFAOYSA-N
XLogP6.13
TPSA56.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.46
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[4-(5-chloro-1-iodophosphanyl-6-methylindazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792325
5-chloro-6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]-1H-indazole;ethane;prop-2-enal
CID 156792248
tert-butyl 6-[4-iodo-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900393
5-chloro-6-methyl-4-[5-methyl-3-(1-methylindazol-5-yl)-1-(2-propan-2-yl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-1H-indazole
CID 172547516
5-chloro-4-[1-[2-[1-(2-chloroimidazol-1-yl)ethenyl]-2-azaspiro[3.3]heptan-6-yl]-5-methyl-3-(1-methylindazol-5-yl)pyrazol-4-yl]-6-methyl-1H-indazole
CID 176947165
tert-butyl 6-[5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900399
(4R)-4,8-dimethyl-6-(1-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 176984719
1-[4-[4-(5,6-dimethyl-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 174275752
N-[(Z)-2-amino-2-cyanoethenyl]-6-[4-(5-chloro-6-methyl-4,5-dihydro-1H-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carbohydrazide
CID 176946727
1,5-dimethylindazole;ethane
CID 90788862
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
CID 167220355
[4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane
CID 170973708

Frequently Asked Questions

What is the IUPAC name of iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane?
The IUPAC name of iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane (CID 156792242) is iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane.
What is the SMILES notation for iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane?
The canonical SMILES for iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane is Cc1cc(-c2c(-c3ccc4c(cnn4C)c3)nn(C3CC4(C3)CN(C)C4)c2C)c2cnn(PI)c2c1.
What is the InChIKey of iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane?
The InChIKey is ZVDQKFPDBXNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN7P/c1-16-7-21(22-13-30-35(36-28)24(22)8-16)25-17(2)34(20-10-27(11-20)14-32(3)15-27)31-26(25)18-5-6-23-19(9-18)12-29-33(23)4/h5-9,12-13,20,36H,10-11,14-15H2,1-4H3.
What are the key properties of iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane?
iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane has a molecular weight of 609.46 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-[6-methyl-4-[5-methyl-1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-3-(1-methylindazol-5-yl)pyrazol-4-yl]indazol-1-yl]phosphane is sourced from PubChem (CID 156792242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).