5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine

C31H32Cl2FN5O3 — CID 135298172

IUPAC5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
SMILESC[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(NC3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H32Cl2FN5O3/c1-19(31-24(32)17-35-18-25(31)33)42-22-6-7-28-23(14-22)27(38-39(28)30-4-2-3-11-41-30)15-26(34)20-5-8-29(36-16-20)37-21-9-12-40-13-10-21/h5-8,14-19,21,30H,2-4,9-13H2,1H3,(H,36,37)/b26-15-/t19-,30?/m1/s1
InChIKeyPHKXHMXRFDUJQD-ALJFMFELSA-N
MW612.53 g/mol
LogP8.03
Rot. Bonds8

About 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine

5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine (PubChem CID 135298172) has the molecular formula C31H32Cl2FN5O3 and a molecular weight of 612.53 g/mol. Its IUPAC name is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
PubChem CID135298172
Molecular FormulaC31H32Cl2FN5O3
Molecular Weight612.53 g/mol
Exact Mass611.19
IUPAC Name5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
SMILESC[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(NC3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C31H32Cl2FN5O3/c1-19(31-24(32)17-35-18-25(31)33)42-22-6-7-28-23(14-22)27(38-39(28)30-4-2-3-11-41-30)15-26(34)20-5-8-29(36-16-20)37-21-9-12-40-13-10-21/h5-8,14-19,21,30H,2-4,9-13H2,1H3,(H,36,37)/b26-15-/t19-,30?/m1/s1
InChIKeyPHKXHMXRFDUJQD-ALJFMFELSA-N
XLogP8.03
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine 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]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The IUPAC name of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine (CID 135298172) is 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The canonical SMILES for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine is C[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(NC3CCOCC3)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
The InChIKey is PHKXHMXRFDUJQD-ALJFMFELSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O3/c1-19(31-24(32)17-35-18-25(31)33)42-22-6-7-28-23(14-22)27(38-39(28)30-4-2-3-11-41-30)15-26(34)20-5-8-29(36-16-20)37-21-9-12-40-13-10-21/h5-8,14-19,21,30H,2-4,9-13H2,1H3,(H,36,37)/b26-15-/t19-,30?/m1/s1.
What are the key properties of 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine?
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine has a molecular weight of 612.53 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine is sourced from PubChem (CID 135298172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).