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

C29H28Cl2FN5O2 — CID 155042107

IUPAC[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H28Cl2FN5O2/c1-16-14-37(15-17(2)34-16)29(38)20-6-4-19(5-7-20)25(32)11-27-22-10-21(8-9-26(22)35-36-27)39-18(3)28-23(30)12-33-13-24(28)31/h4-13,16-18,34H,14-15H2,1-3H3,(H,35,36)/b25-11-/t16-,17+,18?
InChIKeyJATIVSMYACJVAQ-USTIIJPNSA-N
MW568.48 g/mol
LogP6.69
Rot. Bonds6

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

[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 155042107) has the molecular formula C29H28Cl2FN5O2 and a molecular weight of 568.48 g/mol. Its IUPAC name is [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID155042107
Molecular FormulaC29H28Cl2FN5O2
Molecular Weight568.48 g/mol
Exact Mass567.16
IUPAC Name[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C29H28Cl2FN5O2/c1-16-14-37(15-17(2)34-16)29(38)20-6-4-19(5-7-20)25(32)11-27-22-10-21(8-9-26(22)35-36-27)39-18(3)28-23(30)12-33-13-24(28)31/h4-13,16-18,34H,14-15H2,1-3H3,(H,35,36)/b25-11-/t16-,17+,18?
InChIKeyJATIVSMYACJVAQ-USTIIJPNSA-N
XLogP6.69
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 155042107) is [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(C(=O)N4C[C@@H](C)N[C@@H](C)C4)cc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is JATIVSMYACJVAQ-USTIIJPNSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O2/c1-16-14-37(15-17(2)34-16)29(38)20-6-4-19(5-7-20)25(32)11-27-22-10-21(8-9-26(22)35-36-27)39-18(3)28-23(30)12-33-13-24(28)31/h4-13,16-18,34H,14-15H2,1-3H3,(H,35,36)/b25-11-/t16-,17+,18?.
What are the key properties of [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 568.48 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 155042107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).