1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid

C22H18F3N5O3 — CID 119098922

IUPAC1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC(C(=O)O)CC3=O)nc2)c1
InChIInChI=1S/C22H18F3N5O3/c1-12-6-16(28-18(7-12)29-17-9-15(4-5-26-17)22(23,24)25)13-2-3-19(27-10-13)30-11-14(21(32)33)8-20(30)31/h2-7,9-10,14H,8,11H2,1H3,(H,32,33)(H,26,28,29)
InChIKeyYZJOGOASUQWFFH-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.05
Rot. Bonds5

About 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid

1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 119098922) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID119098922
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC(C(=O)O)CC3=O)nc2)c1
InChIInChI=1S/C22H18F3N5O3/c1-12-6-16(28-18(7-12)29-17-9-15(4-5-26-17)22(23,24)25)13-2-3-19(27-10-13)30-11-14(21(32)33)8-20(30)31/h2-7,9-10,14H,8,11H2,1H3,(H,32,33)(H,26,28,29)
InChIKeyYZJOGOASUQWFFH-UHFFFAOYSA-N
XLogP4.05
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid (CID 119098922) is 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC(C(=O)O)CC3=O)nc2)c1.
What is the InChIKey of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YZJOGOASUQWFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-12-6-16(28-18(7-12)29-17-9-15(4-5-26-17)22(23,24)25)13-2-3-19(27-10-13)30-11-14(21(32)33)8-20(30)31/h2-7,9-10,14H,8,11H2,1H3,(H,32,33)(H,26,28,29).
What are the key properties of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 457.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).