5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

C27H28Cl2N6O4S — CID 171408773

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc2[nH]nc(-c3cnc(N4CC5(C4)CN(S(C)(=O)=O)C5)c(C)c3)c2cc1O[C@H](C)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H28Cl2N6O4S/c1-15-5-17(8-31-26(15)34-11-27(12-34)13-35(14-27)40(4,36)37)25-18-6-23(22(38-3)7-21(18)32-33-25)39-16(2)24-19(28)9-30-10-20(24)29/h5-10,16H,11-14H2,1-4H3,(H,32,33)/t16-/m1/s1
InChIKeyUSTGUMWFYMSHOI-MRXNPFEDSA-N
MW603.53 g/mol
LogP4.87
Rot. Bonds7

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171408773) has the molecular formula C27H28Cl2N6O4S and a molecular weight of 603.53 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
PubChem CID171408773
Molecular FormulaC27H28Cl2N6O4S
Molecular Weight603.53 g/mol
Exact Mass602.13
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESCOc1cc2[nH]nc(-c3cnc(N4CC5(C4)CN(S(C)(=O)=O)C5)c(C)c3)c2cc1O[C@H](C)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H28Cl2N6O4S/c1-15-5-17(8-31-26(15)34-11-27(12-34)13-35(14-27)40(4,36)37)25-18-6-23(22(38-3)7-21(18)32-33-25)39-16(2)24-19(28)9-30-10-20(24)29/h5-10,16H,11-14H2,1-4H3,(H,32,33)/t16-/m1/s1
InChIKeyUSTGUMWFYMSHOI-MRXNPFEDSA-N
XLogP4.87
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (CID 171408773) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is COc1cc2[nH]nc(-c3cnc(N4CC5(C4)CN(S(C)(=O)=O)C5)c(C)c3)c2cc1O[C@H](C)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is USTGUMWFYMSHOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H28Cl2N6O4S/c1-15-5-17(8-31-26(15)34-11-27(12-34)13-35(14-27)40(4,36)37)25-18-6-23(22(38-3)7-21(18)32-33-25)39-16(2)24-19(28)9-30-10-20(24)29/h5-10,16H,11-14H2,1-4H3,(H,32,33)/t16-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 603.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-3-[5-methyl-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).