2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid

C31H29FN4O5 — CID 155379563

IUPAC2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCC(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H29FN4O5/c1-17-21(20-12-25(32)24(14-33)28(13-20)41-3)6-4-7-22(17)23-8-5-9-26(18(23)2)36-31(40)27-11-10-19(15-34-27)30(39)35-16-29(37)38/h4-13,15H,14,16,33H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeySAYDKFKVESVKQF-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.71
Rot. Bonds9

About 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid

2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 155379563) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
PubChem CID155379563
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCC(=O)O)cn4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C31H29FN4O5/c1-17-21(20-12-25(32)24(14-33)28(13-20)41-3)6-4-7-22(17)23-8-5-9-26(18(23)2)36-31(40)27-11-10-19(15-34-27)30(39)35-16-29(37)38/h4-13,15H,14,16,33H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeySAYDKFKVESVKQF-UHFFFAOYSA-N
XLogP4.71
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid (CID 155379563) is 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4ccc(C(=O)NCC(=O)O)cn4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is SAYDKFKVESVKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-17-21(20-12-25(32)24(14-33)28(13-20)41-3)6-4-7-22(17)23-8-5-9-26(18(23)2)36-31(40)27-11-10-19(15-34-27)30(39)35-16-29(37)38/h4-13,15H,14,16,33H2,1-3H3,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid?
2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 556.59 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 155379563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).