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

C21H18F3N5O2 — CID 119098913

IUPAC1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1
InChIInChI=1S/C21H18F3N5O2/c1-12-8-15(13-2-3-19(26-11-13)29-7-5-16(29)20(30)31)27-18(9-12)28-17-10-14(4-6-25-17)21(22,23)24/h2-4,6,8-11,16H,5,7H2,1H3,(H,30,31)(H,25,27,28)
InChIKeyKZZYKMMOVQBAFE-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.27
Rot. Bonds5

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

1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid (PubChem CID 119098913) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
PubChem CID119098913
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1
InChIInChI=1S/C21H18F3N5O2/c1-12-8-15(13-2-3-19(26-11-13)29-7-5-16(29)20(30)31)27-18(9-12)28-17-10-14(4-6-25-17)21(22,23)24/h2-4,6,8-11,16H,5,7H2,1H3,(H,30,31)(H,25,27,28)
InChIKeyKZZYKMMOVQBAFE-UHFFFAOYSA-N
XLogP4.27
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463413
cis-4-[(4-Methyl-6-{[4-(trifluoromethyl)pyridin-2yl]amino}-2,3'-bipyridin-6'-yl)methyl]cyclohexanecarboxylic acid
CID 70982609
4-[1-[5-[4-Methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 70984661
4-[1-[5-[6-[[4-(Difluoromethyl)-2-pyridinyl]amino]-4-methyl-2-pyridinyl]-2-pyridinyl]-1-fluoroethyl]cyclohexane-1-carboxylic acid
CID 71003400
4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 119098918
1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-5-oxopyrrolidine-3-carboxylic acid
CID 119098922
1-[4-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 119099014
2-Methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid
CID 119099056
1-[5-[6-[(4-Tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 119098909
1-[5-[6-[(4-Tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid
CID 119098910
3-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]pyrrolidin-2-one
CID 119098911
1-[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 119098912

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid (CID 119098913) is 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC3C(=O)O)nc2)c1.
What is the InChIKey of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The InChIKey is KZZYKMMOVQBAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-12-8-15(13-2-3-19(26-11-13)29-7-5-16(29)20(30)31)27-18(9-12)28-17-10-14(4-6-25-17)21(22,23)24/h2-4,6,8-11,16H,5,7H2,1H3,(H,30,31)(H,25,27,28).
What are the key properties of 1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid?
1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidine-2-carboxylic acid has a molecular weight of 429.40 g/mol, XLogP of 4.27, 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]azetidine-2-carboxylic acid is sourced from PubChem (CID 119098913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).