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

C23H18Cl2F3N5O — CID 171408928

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC(C(F)(F)F)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C23H18Cl2F3N5O/c1-12(21-17(24)8-29-9-18(21)25)34-15-3-4-19-16(6-15)22(32-31-19)13-2-5-20(30-7-13)33-10-14(11-33)23(26,27)28/h2-9,12,14H,10-11H2,1H3,(H,31,32)/t12-/m1/s1
InChIKeyXWDMCCMCHVBMBL-GFCCVEGCSA-N
MW508.33 g/mol
LogP6.47
Rot. Bonds5

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

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole (PubChem CID 171408928) has the molecular formula C23H18Cl2F3N5O and a molecular weight of 508.33 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
PubChem CID171408928
Molecular FormulaC23H18Cl2F3N5O
Molecular Weight508.33 g/mol
Exact Mass507.08
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC(C(F)(F)F)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C23H18Cl2F3N5O/c1-12(21-17(24)8-29-9-18(21)25)34-15-3-4-19-16(6-15)22(32-31-19)13-2-5-20(30-7-13)33-10-14(11-33)23(26,27)28/h2-9,12,14H,10-11H2,1H3,(H,31,32)/t12-/m1/s1
InChIKeyXWDMCCMCHVBMBL-GFCCVEGCSA-N
XLogP6.47
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole (CID 171408928) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC(C(F)(F)F)C4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
The InChIKey is XWDMCCMCHVBMBL-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18Cl2F3N5O/c1-12(21-17(24)8-29-9-18(21)25)34-15-3-4-19-16(6-15)22(32-31-19)13-2-5-20(30-7-13)33-10-14(11-33)23(26,27)28/h2-9,12,14H,10-11H2,1H3,(H,31,32)/t12-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole has a molecular weight of 508.33 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-[3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).