N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

C25H28FN5O2 — CID 58588514

IUPACN-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)N[C@H](C)C3CCCCC3)c2)n1
InChIInChI=1S/C25H28FN5O2/c1-16(17-7-4-3-5-8-17)30-23(32)20-15-18(10-11-21(20)26)33-24-19(9-6-13-28-24)22-12-14-29-25(27-2)31-22/h6,9-17H,3-5,7-8H2,1-2H3,(H,30,32)(H,27,29,31)/t16-/m1/s1
InChIKeyJSVVBJZLXVCGEN-MRXNPFEDSA-N
MW449.53 g/mol
LogP5.21
Rot. Bonds7

About N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide

N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (PubChem CID 58588514) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
PubChem CID58588514
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC NameN-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)N[C@H](C)C3CCCCC3)c2)n1
InChIInChI=1S/C25H28FN5O2/c1-16(17-7-4-3-5-8-17)30-23(32)20-15-18(10-11-21(20)26)33-24-19(9-6-13-28-24)22-12-14-29-25(27-2)31-22/h6,9-17H,3-5,7-8H2,1-2H3,(H,30,32)(H,27,29,31)/t16-/m1/s1
InChIKeyJSVVBJZLXVCGEN-MRXNPFEDSA-N
XLogP5.21
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide (CID 58588514) is N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)N[C@H](C)C3CCCCC3)c2)n1.
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
The InChIKey is JSVVBJZLXVCGEN-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16(17-7-4-3-5-8-17)30-23(32)20-15-18(10-11-21(20)26)33-24-19(9-6-13-28-24)22-12-14-29-25(27-2)31-22/h6,9-17H,3-5,7-8H2,1-2H3,(H,30,32)(H,27,29,31)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide?
N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide has a molecular weight of 449.53 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide is sourced from PubChem (CID 58588514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).