N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide

C30H29FN4O3 — CID 155379573

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CC(N)=O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C30H29FN4O3/c1-17-21(20-13-25(31)24(15-32)28(14-20)38-3)6-4-7-22(17)23-8-5-9-26(18(23)2)35-30(37)27-11-10-19(16-34-27)12-29(33)36/h4-11,13-14,16H,12,15,32H2,1-3H3,(H2,33,36)(H,35,37)
InChIKeyUYOZRVONHMAIRO-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.92
Rot. Bonds8

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide (PubChem CID 155379573) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide
PubChem CID155379573
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CC(N)=O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C30H29FN4O3/c1-17-21(20-13-25(31)24(15-32)28(14-20)38-3)6-4-7-22(17)23-8-5-9-26(18(23)2)35-30(37)27-11-10-19(16-34-27)12-29(33)36/h4-11,13-14,16H,12,15,32H2,1-3H3,(H2,33,36)(H,35,37)
InChIKeyUYOZRVONHMAIRO-UHFFFAOYSA-N
XLogP4.92
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide (CID 155379573) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(CC(N)=O)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide?
The InChIKey is UYOZRVONHMAIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3/c1-17-21(20-13-25(31)24(15-32)28(14-20)38-3)6-4-7-22(17)23-8-5-9-26(18(23)2)35-30(37)27-11-10-19(16-34-27)12-29(33)36/h4-11,13-14,16H,12,15,32H2,1-3H3,(H2,33,36)(H,35,37).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-(2-amino-2-oxoethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155379573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).