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

C27H28F3N5O2 — CID 119098915

IUPAC3-[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(C4CCCC(C(=O)O)C4)C3)nc2)c1
InChIInChI=1S/C27H28F3N5O2/c1-16-9-22(33-24(10-16)34-23-12-21(7-8-31-23)27(28,29)30)19-5-6-25(32-13-19)35-14-20(15-35)17-3-2-4-18(11-17)26(36)37/h5-10,12-13,17-18,20H,2-4,11,14-15H2,1H3,(H,36,37)(H,31,33,34)
InChIKeyYPQFTZIUFPBECU-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.94
Rot. Bonds6

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

3-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 119098915) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID119098915
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name3-[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(C4CCCC(C(=O)O)C4)C3)nc2)c1
InChIInChI=1S/C27H28F3N5O2/c1-16-9-22(33-24(10-16)34-23-12-21(7-8-31-23)27(28,29)30)19-5-6-25(32-13-19)35-14-20(15-35)17-3-2-4-18(11-17)26(36)37/h5-10,12-13,17-18,20H,2-4,11,14-15H2,1H3,(H,36,37)(H,31,33,34)
InChIKeyYPQFTZIUFPBECU-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 3-[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 3-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (CID 119098915) is 3-[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 3-[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 3-[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(C4CCCC(C(=O)O)C4)C3)nc2)c1.
What is the InChIKey of 3-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YPQFTZIUFPBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16-9-22(33-24(10-16)34-23-12-21(7-8-31-23)27(28,29)30)19-5-6-25(32-13-19)35-14-20(15-35)17-3-2-4-18(11-17)26(36)37/h5-10,12-13,17-18,20H,2-4,11,14-15H2,1H3,(H,36,37)(H,31,33,34).
What are the key properties of 3-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid?
3-[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 3-[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 119098915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).