3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole

C23H20Cl3N5O2 — CID 169101649

IUPAC3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(Cl)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C23H20Cl3N5O2/c1-13(21-17(24)11-27-12-18(21)25)33-15-5-6-19-16(8-15)22(14-9-28-23(26)29-10-14)30-31(19)20-4-2-3-7-32-20/h5-6,8-13,20H,2-4,7H2,1H3/t13-,20?/m1/s1
InChIKeyVTWUYRVBUCMVES-CRIUFTBBSA-N
MW504.81 g/mol
LogP6.69
Rot. Bonds5

About 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole

3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole (PubChem CID 169101649) has the molecular formula C23H20Cl3N5O2 and a molecular weight of 504.81 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
PubChem CID169101649
Molecular FormulaC23H20Cl3N5O2
Molecular Weight504.81 g/mol
Exact Mass503.07
IUPAC Name3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(Cl)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C23H20Cl3N5O2/c1-13(21-17(24)11-27-12-18(21)25)33-15-5-6-19-16(8-15)22(14-9-28-23(26)29-10-14)30-31(19)20-4-2-3-7-32-20/h5-6,8-13,20H,2-4,7H2,1H3/t13-,20?/m1/s1
InChIKeyVTWUYRVBUCMVES-CRIUFTBBSA-N
XLogP6.69
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.81
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole?
The IUPAC name of 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole (CID 169101649) is 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole is C[C@@H](Oc1ccc2c(c1)c(-c1cnc(Cl)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole?
The InChIKey is VTWUYRVBUCMVES-CRIUFTBBSA-N. The full InChI is InChI=1S/C23H20Cl3N5O2/c1-13(21-17(24)11-27-12-18(21)25)33-15-5-6-19-16(8-15)22(14-9-28-23(26)29-10-14)30-31(19)20-4-2-3-7-32-20/h5-6,8-13,20H,2-4,7H2,1H3/t13-,20?/m1/s1.
What are the key properties of 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole?
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole has a molecular weight of 504.81 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole is sourced from PubChem (CID 169101649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).