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

C27H28F3N5O2 — CID 119098916

IUPAC4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC(C4CCC(C(=O)O)CC4)C3)nc2)c1
InChIInChI=1S/C27H28F3N5O2/c1-16-10-22(33-24(11-16)34-23-12-21(8-9-31-23)27(28,29)30)19-6-7-25(32-13-19)35-14-20(15-35)17-2-4-18(5-3-17)26(36)37/h6-13,17-18,20H,2-5,14-15H2,1H3,(H,36,37)(H,31,33,34)
InChIKeyJSAIRBUCZPCJDN-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.94
Rot. Bonds6

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

4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 119098916) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID119098916
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC(C4CCC(C(=O)O)CC4)C3)nc2)c1
InChIInChI=1S/C27H28F3N5O2/c1-16-10-22(33-24(11-16)34-23-12-21(8-9-31-23)27(28,29)30)19-6-7-25(32-13-19)35-14-20(15-35)17-2-4-18(5-3-17)26(36)37/h6-13,17-18,20H,2-5,14-15H2,1H3,(H,36,37)(H,31,33,34)
InChIKeyJSAIRBUCZPCJDN-UHFFFAOYSA-N
XLogP5.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (CID 119098916) is 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CC(C4CCC(C(=O)O)CC4)C3)nc2)c1.
What is the InChIKey of 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JSAIRBUCZPCJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16-10-22(33-24(11-16)34-23-12-21(8-9-31-23)27(28,29)30)19-6-7-25(32-13-19)35-14-20(15-35)17-2-4-18(5-3-17)26(36)37/h6-13,17-18,20H,2-5,14-15H2,1H3,(H,36,37)(H,31,33,34).
What are the key properties of 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).