methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate

C31H30FN3O4 — CID 155379465

IUPACmethyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C31H30FN3O4/c1-18-22(21-14-26(32)25(16-33)29(15-21)38-3)7-5-8-23(18)24-9-6-10-27(19(24)2)35-31(37)28-12-11-20(17-34-28)13-30(36)39-4/h5-12,14-15,17H,13,16,33H2,1-4H3,(H,35,37)
InChIKeyPRUNLVPCUQQIDE-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.61
Rot. Bonds8

About methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate

methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate (PubChem CID 155379465) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate
PubChem CID155379465
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Namemethyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN)c(OC)c4)c3C)c2C)nc1
InChIInChI=1S/C31H30FN3O4/c1-18-22(21-14-26(32)25(16-33)29(15-21)38-3)7-5-8-23(18)24-9-6-10-27(19(24)2)35-31(37)28-12-11-20(17-34-28)13-30(36)39-4/h5-12,14-15,17H,13,16,33H2,1-4H3,(H,35,37)
InChIKeyPRUNLVPCUQQIDE-UHFFFAOYSA-N
XLogP5.61
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate (CID 155379465) is methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate is COC(=O)Cc1ccc(C(=O)Nc2cccc(-c3cccc(-c4cc(F)c(CN)c(OC)c4)c3C)c2C)nc1.
What is the InChIKey of methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate?
The InChIKey is PRUNLVPCUQQIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-18-22(21-14-26(32)25(16-33)29(15-21)38-3)7-5-8-23(18)24-9-6-10-27(19(24)2)35-31(37)28-12-11-20(17-34-28)13-30(36)39-4/h5-12,14-15,17H,13,16,33H2,1-4H3,(H,35,37).
What are the key properties of methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate?
methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate has a molecular weight of 527.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]acetate is sourced from PubChem (CID 155379465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).