2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide

C24H32F3N5O2 — CID 140572860

IUPAC2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
SMILESCC(C)[C@@H](O)C1CCC(N2CC(N(CC(N)=O)c3cnnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O2/c1-14(2)23(34)15-3-6-17(7-4-15)31-11-18(12-31)32(13-22(28)33)21-10-29-30-20-8-5-16(9-19(20)21)24(25,26)27/h5,8-10,14-15,17-18,23,34H,3-4,6-7,11-13H2,1-2H3,(H2,28,33)/t15?,17?,23-/m1/s1
InChIKeyHJJLQTJWMUWAGB-PYDGXCHUSA-N
MW479.55 g/mol
LogP3.20
Rot. Bonds7

About 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide

2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide (PubChem CID 140572860) has the molecular formula C24H32F3N5O2 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide.

Molecular Properties

Compound Name2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
PubChem CID140572860
Molecular FormulaC24H32F3N5O2
Molecular Weight479.55 g/mol
Exact Mass479.25
IUPAC Name2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
SMILESCC(C)[C@@H](O)C1CCC(N2CC(N(CC(N)=O)c3cnnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O2/c1-14(2)23(34)15-3-6-17(7-4-15)31-11-18(12-31)32(13-22(28)33)21-10-29-30-20-8-5-16(9-19(20)21)24(25,26)27/h5,8-10,14-15,17-18,23,34H,3-4,6-7,11-13H2,1-2H3,(H2,28,33)/t15?,17?,23-/m1/s1
InChIKeyHJJLQTJWMUWAGB-PYDGXCHUSA-N
XLogP3.20
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
The IUPAC name of 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide (CID 140572860) is 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide.
What is the SMILES notation for 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
The canonical SMILES for 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide is CC(C)[C@@H](O)C1CCC(N2CC(N(CC(N)=O)c3cnnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
The InChIKey is HJJLQTJWMUWAGB-PYDGXCHUSA-N. The full InChI is InChI=1S/C24H32F3N5O2/c1-14(2)23(34)15-3-6-17(7-4-15)31-11-18(12-31)32(13-22(28)33)21-10-29-30-20-8-5-16(9-19(20)21)24(25,26)27/h5,8-10,14-15,17-18,23,34H,3-4,6-7,11-13H2,1-2H3,(H2,28,33)/t15?,17?,23-/m1/s1.
What are the key properties of 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide has a molecular weight of 479.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-[(1R)-1-hydroxy-2-methylpropyl]cyclohexyl]azetidin-3-yl]-[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide is sourced from PubChem (CID 140572860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).