5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole

C26H24Cl2FN5O2 — CID 134593731

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H24Cl2FN5O2/c1-15(26-20(27)13-31-14-21(26)28)35-18-3-4-23-19(10-18)24(34-33-23)11-22(29)16-2-5-25(32-12-16)36-17-6-8-30-9-7-17/h2-5,10-15,17,30H,6-9H2,1H3,(H,33,34)/b22-11-/t15-/m1/s1
InChIKeyXMRHWUKRSSHNDQ-MFLNWZAWSA-N
MW528.42 g/mol
LogP6.40
Rot. Bonds7

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole (PubChem CID 134593731) has the molecular formula C26H24Cl2FN5O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole
PubChem CID134593731
Molecular FormulaC26H24Cl2FN5O2
Molecular Weight528.42 g/mol
Exact Mass527.13
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H24Cl2FN5O2/c1-15(26-20(27)13-31-14-21(26)28)35-18-3-4-23-19(10-18)24(34-33-23)11-22(29)16-2-5-25(32-12-16)36-17-6-8-30-9-7-17/h2-5,10-15,17,30H,6-9H2,1H3,(H,33,34)/b22-11-/t15-/m1/s1
InChIKeyXMRHWUKRSSHNDQ-MFLNWZAWSA-N
XLogP6.40
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.40
H-Bond Donors ≤ 52
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-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole (CID 134593731) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
The InChIKey is XMRHWUKRSSHNDQ-MFLNWZAWSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O2/c1-15(26-20(27)13-31-14-21(26)28)35-18-3-4-23-19(10-18)24(34-33-23)11-22(29)16-2-5-25(32-12-16)36-17-6-8-30-9-7-17/h2-5,10-15,17,30H,6-9H2,1H3,(H,33,34)/b22-11-/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole has a molecular weight of 528.42 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 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-[(Z)-2-fluoro-2-(6-piperidin-4-yloxy-3-pyridinyl)ethenyl]-2H-indazole is sourced from PubChem (CID 134593731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).