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

C31H32Cl2FN5O3 — CID 134593570

IUPAC1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCC(Oc1ccc2c(c1)c(/C(F)=C/c1ccc(CN3CCC(O)C3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H32Cl2FN5O3/c1-19(30-25(32)15-35-16-26(30)33)42-23-7-8-28-24(13-23)31(37-39(28)29-4-2-3-11-41-29)27(34)12-20-5-6-21(36-14-20)17-38-10-9-22(40)18-38/h5-8,12-16,19,22,29,40H,2-4,9-11,17-18H2,1H3/b27-12-
InChIKeyPMSXCSZHYSTQET-PPDIBHTLSA-N
MW612.53 g/mol
LogP7.01
Rot. Bonds8

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

1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 134593570) has the molecular formula C31H32Cl2FN5O3 and a molecular weight of 612.53 g/mol. Its IUPAC name is 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)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]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID134593570
Molecular FormulaC31H32Cl2FN5O3
Molecular Weight612.53 g/mol
Exact Mass611.19
IUPAC Name1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCC(Oc1ccc2c(c1)c(/C(F)=C/c1ccc(CN3CCC(O)C3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H32Cl2FN5O3/c1-19(30-25(32)15-35-16-26(30)33)42-23-7-8-28-24(13-23)31(37-39(28)29-4-2-3-11-41-29)27(34)12-20-5-6-21(36-14-20)17-38-10-9-22(40)18-38/h5-8,12-16,19,22,29,40H,2-4,9-11,17-18H2,1H3/b27-12-
InChIKeyPMSXCSZHYSTQET-PPDIBHTLSA-N
XLogP7.01
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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]-1-(oxan-2-yl)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]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol (CID 134593570) is 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)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]-1-(oxan-2-yl)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]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is CC(Oc1ccc2c(c1)c(/C(F)=C/c1ccc(CN3CCC(O)C3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is PMSXCSZHYSTQET-PPDIBHTLSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O3/c1-19(30-25(32)15-35-16-26(30)33)42-23-7-8-28-24(13-23)31(37-39(28)29-4-2-3-11-41-29)27(34)12-20-5-6-21(36-14-20)17-38-10-9-22(40)18-38/h5-8,12-16,19,22,29,40H,2-4,9-11,17-18H2,1H3/b27-12-.
What are the key properties of 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol?
1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 612.53 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134593570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).