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

C27H26Cl2FN5O2 — CID 135298161

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

[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine (PubChem CID 135298161) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 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]-2-pyridinyl]methanamine.

Molecular Properties

• Compound Name: [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine
• PubChem CID: 135298161
• Molecular Formula: C27H26Cl2FN5O2
• Molecular Weight: 542.44 g/mol
• Exact Mass: 541.14
• IUPAC Name: [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine
• SMILES: C[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(CN)nc1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)14-32-15-22(27)29)37-19-7-8-25-20(10-19)24(34-35(25)26-4-2-3-9-36-26)11-23(30)17-5-6-18(12-31)33-13-17/h5-8,10-11,13-16,26H,2-4,9,12,31H2,1H3/b23-11-/t16-,26?/m1/s1
• InChIKey: NVTMXTXHIDMLDQ-XVBQEIOOSA-N
• XLogP: 6.90
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-2-pyridinyl]methanamine?

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]-2-pyridinyl]methanamine (CID 135298161) is [5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine.

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]-2-pyridinyl]methanamine?

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]-2-pyridinyl]methanamine is C[C@@H](Oc1ccc2c(c1)c(/C=C(\F)c1ccc(CN)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]-2-pyridinyl]methanamine?

The InChIKey is NVTMXTXHIDMLDQ-XVBQEIOOSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(27-21(28)14-32-15-22(27)29)37-19-7-8-25-20(10-19)24(34-35(25)26-4-2-3-9-36-26)11-23(30)17-5-6-18(12-31)33-13-17/h5-8,10-11,13-16,26H,2-4,9,12,31H2,1H3/b23-11-/t16-,26?/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]-2-pyridinyl]methanamine?

[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine has a molecular weight of 542.44 g/mol, XLogP of 6.90, 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]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 135298161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).