[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C31H31Cl2FN6O3 — CID 155040701

IUPAC[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4CCC(N5CCOCC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H31Cl2FN6O3/c1-19(30-24(32)17-35-18-25(30)33)43-22-3-5-27-23(14-22)29(38-37-27)15-26(34)20-2-4-28(36-16-20)31(41)40-8-6-21(7-9-40)39-10-12-42-13-11-39/h2-5,14-19,21H,6-13H2,1H3,(H,37,38)/b26-15-/t19-/m1/s1
InChIKeyWNEODDIJURQEGG-APQFFPOMSA-N
MW625.53 g/mol
LogP6.20
Rot. Bonds7

About [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 155040701) has the molecular formula C31H31Cl2FN6O3 and a molecular weight of 625.53 g/mol. Its IUPAC name is [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID155040701
Molecular FormulaC31H31Cl2FN6O3
Molecular Weight625.53 g/mol
Exact Mass624.18
IUPAC Name[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESC[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4CCC(N5CCOCC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H31Cl2FN6O3/c1-19(30-24(32)17-35-18-25(30)33)43-22-3-5-27-23(14-22)29(38-37-27)15-26(34)20-2-4-28(36-16-20)31(41)40-8-6-21(7-9-40)39-10-12-42-13-11-39/h2-5,14-19,21H,6-13H2,1H3,(H,37,38)/b26-15-/t19-/m1/s1
InChIKeyWNEODDIJURQEGG-APQFFPOMSA-N
XLogP6.20
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 155040701) is [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is C[C@@H](Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4CCC(N5CCOCC5)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is WNEODDIJURQEGG-APQFFPOMSA-N. The full InChI is InChI=1S/C31H31Cl2FN6O3/c1-19(30-24(32)17-35-18-25(30)33)43-22-3-5-27-23(14-22)29(38-37-27)15-26(34)20-2-4-28(36-16-20)31(41)40-8-6-21(7-9-40)39-10-12-42-13-11-39/h2-5,14-19,21H,6-13H2,1H3,(H,37,38)/b26-15-/t19-/m1/s1.
What are the key properties of [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 625.53 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 155040701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).