N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

C26H31F3N6O2 — CID 56671794

IUPACN-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCOc1ccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C26H31F3N6O2/c1-34-22-9-6-18(26(27,28)29)11-21(22)25(33-34)31-13-23(36)32-19-14-35(15-19)20-7-3-16(4-8-20)17-5-10-24(37-2)30-12-17/h5-6,9-12,16,19-20H,3-4,7-8,13-15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeySYJSQOHBESPDKE-UHFFFAOYSA-N
MW516.57 g/mol
LogP3.93
Rot. Bonds7

About N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 56671794) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID56671794
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC NameN-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCOc1ccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C26H31F3N6O2/c1-34-22-9-6-18(26(27,28)29)11-21(22)25(33-34)31-13-23(36)32-19-14-35(15-19)20-7-3-16(4-8-20)17-5-10-24(37-2)30-12-17/h5-6,9-12,16,19-20H,3-4,7-8,13-15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeySYJSQOHBESPDKE-UHFFFAOYSA-N
XLogP3.93
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 56671794) is N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is COc1ccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1.
What is the InChIKey of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is SYJSQOHBESPDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-34-22-9-6-18(26(27,28)29)11-21(22)25(33-34)31-13-23(36)32-19-14-35(15-19)20-7-3-16(4-8-20)17-5-10-24(37-2)30-12-17/h5-6,9-12,16,19-20H,3-4,7-8,13-15H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 516.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 56671794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).