1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid

C28H30F2N4O5 — CID 69496388

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCN(C(=O)OC(C)C)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C28H30F2N4O5/c1-16(2)38-28(37)33-7-8-34(24(15-33)27(35)36)25-22(29)13-23(30)26(32-25)39-21-10-17(3)9-20(12-21)19-6-4-5-18(11-19)14-31/h4-6,9-13,16,24H,7-8,14-15,31H2,1-3H3,(H,35,36)
InChIKeyVBNLPZSKMXUXFW-UHFFFAOYSA-N
MW540.57 g/mol
LogP4.71
Rot. Bonds7

About 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid

1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid (PubChem CID 69496388) has the molecular formula C28H30F2N4O5 and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid
PubChem CID69496388
Molecular FormulaC28H30F2N4O5
Molecular Weight540.57 g/mol
Exact Mass540.22
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCN(C(=O)OC(C)C)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C28H30F2N4O5/c1-16(2)38-28(37)33-7-8-34(24(15-33)27(35)36)25-22(29)13-23(30)26(32-25)39-21-10-17(3)9-20(12-21)19-6-4-5-18(11-19)14-31/h4-6,9-13,16,24H,7-8,14-15,31H2,1-3H3,(H,35,36)
InChIKeyVBNLPZSKMXUXFW-UHFFFAOYSA-N
XLogP4.71
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid (CID 69496388) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid is Cc1cc(Oc2nc(N3CCN(C(=O)OC(C)C)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is VBNLPZSKMXUXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O5/c1-16(2)38-28(37)33-7-8-34(24(15-33)27(35)36)25-22(29)13-23(30)26(32-25)39-21-10-17(3)9-20(12-21)19-6-4-5-18(11-19)14-31/h4-6,9-13,16,24H,7-8,14-15,31H2,1-3H3,(H,35,36).
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-propan-2-yloxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).