5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole

C25H25Cl2N5O3S — CID 171408796

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N5O3S/c1-15(24-20(26)13-28-14-21(24)27)35-18-4-6-23-19(11-18)25(31-30-23)17-3-5-22(29-12-17)16-7-9-32(10-8-16)36(2,33)34/h3-6,11-16H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyMPKJCQVFEZWQIG-OAHLLOKOSA-N
MW546.48 g/mol
LogP5.61
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171408796) has the molecular formula C25H25Cl2N5O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
PubChem CID171408796
Molecular FormulaC25H25Cl2N5O3S
Molecular Weight546.48 g/mol
Exact Mass545.11
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N5O3S/c1-15(24-20(26)13-28-14-21(24)27)35-18-4-6-23-19(11-18)25(31-30-23)17-3-5-22(29-12-17)16-7-9-32(10-8-16)36(2,33)34/h3-6,11-16H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyMPKJCQVFEZWQIG-OAHLLOKOSA-N
XLogP5.61
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole (CID 171408796) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is MPKJCQVFEZWQIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3S/c1-15(24-20(26)13-28-14-21(24)27)35-18-4-6-23-19(11-18)25(31-30-23)17-3-5-22(29-12-17)16-7-9-32(10-8-16)36(2,33)34/h3-6,11-16H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 546.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).