1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol

C26H24Cl2FN5O2 — CID 134593591

IUPAC1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(O)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H24Cl2FN5O2/c1-15(25-21(27)11-30-12-22(25)28)36-19-4-5-24-20(9-19)26(33-32-24)23(29)8-16-2-3-17(31-10-16)13-34-7-6-18(35)14-34/h2-5,8-12,15,18,35H,6-7,13-14H2,1H3,(H,32,33)/b23-8-
InChIKeyARVRZSNEHULZQN-NYAPKIOYSA-N
MW528.42 g/mol
LogP5.83
Rot. Bonds7

About 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol

1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 134593591) has the molecular formula C26H24Cl2FN5O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID134593591
Molecular FormulaC26H24Cl2FN5O2
Molecular Weight528.42 g/mol
Exact Mass527.13
IUPAC Name1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(O)C4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H24Cl2FN5O2/c1-15(25-21(27)11-30-12-22(25)28)36-19-4-5-24-20(9-19)26(33-32-24)23(29)8-16-2-3-17(31-10-16)13-34-7-6-18(35)14-34/h2-5,8-12,15,18,35H,6-7,13-14H2,1H3,(H,32,33)/b23-8-
InChIKeyARVRZSNEHULZQN-NYAPKIOYSA-N
XLogP5.83
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (CID 134593591) is 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is CC(Oc1ccc2[nH]nc(/C(F)=C/c3ccc(CN4CCC(O)C4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is ARVRZSNEHULZQN-NYAPKIOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN5O2/c1-15(25-21(27)11-30-12-22(25)28)36-19-4-5-24-20(9-19)26(33-32-24)23(29)8-16-2-3-17(31-10-16)13-34-7-6-18(35)14-34/h2-5,8-12,15,18,35H,6-7,13-14H2,1H3,(H,32,33)/b23-8-.
What are the key properties of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 528.42 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134593591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).