N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine

C28H27ClF2N4O2 — CID 134593863

IUPACN-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESCC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C28H27ClF2N4O2/c1-17(28-23(29)3-2-4-24(28)30)37-21-7-8-26-22(13-21)27(35-34-26)14-25(31)18-5-6-20(32-15-18)16-33-19-9-11-36-12-10-19/h2-8,13-15,17,19,33H,9-12,16H2,1H3,(H,34,35)/b25-14-
InChIKeyVOXMZQCXQQDOFL-QFEZKATASA-N
MW525.00 g/mol
LogP6.63
Rot. Bonds8

About N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine

N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 134593863) has the molecular formula C28H27ClF2N4O2 and a molecular weight of 525.00 g/mol. Its IUPAC name is N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
PubChem CID134593863
Molecular FormulaC28H27ClF2N4O2
Molecular Weight525.00 g/mol
Exact Mass524.18
IUPAC NameN-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESCC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(F)cccc1Cl
InChIInChI=1S/C28H27ClF2N4O2/c1-17(28-23(29)3-2-4-24(28)30)37-21-7-8-26-22(13-21)27(35-34-26)14-25(31)18-5-6-20(32-15-18)16-33-19-9-11-36-12-10-19/h2-8,13-15,17,19,33H,9-12,16H2,1H3,(H,34,35)/b25-14-
InChIKeyVOXMZQCXQQDOFL-QFEZKATASA-N
XLogP6.63
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.00
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 134593863) is N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is CC(Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(F)cccc1Cl.
What is the InChIKey of N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The InChIKey is VOXMZQCXQQDOFL-QFEZKATASA-N. The full InChI is InChI=1S/C28H27ClF2N4O2/c1-17(28-23(29)3-2-4-24(28)30)37-21-7-8-26-22(13-21)27(35-34-26)14-25(31)18-5-6-20(32-15-18)16-33-19-9-11-36-12-10-19/h2-8,13-15,17,19,33H,9-12,16H2,1H3,(H,34,35)/b25-14-.
What are the key properties of N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine?
N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine has a molecular weight of 525.00 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(Z)-2-[5-[1-(2-chloro-6-fluorophenyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).