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

C26H31F3N6O — CID 56661451

IUPACN-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCc1ccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C26H31F3N6O/c1-16-3-4-18(12-30-16)17-5-8-21(9-6-17)35-14-20(15-35)32-24(36)13-31-25-22-11-19(26(27,28)29)7-10-23(22)34(2)33-25/h3-4,7,10-12,17,20-21H,5-6,8-9,13-15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyBJIIFQCSJMKUPV-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.23
Rot. Bonds6

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

N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 56661451) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID56661451
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC NameN-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCc1ccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIInChI=1S/C26H31F3N6O/c1-16-3-4-18(12-30-16)17-5-8-21(9-6-17)35-14-20(15-35)32-24(36)13-31-25-22-11-19(26(27,28)29)7-10-23(22)34(2)33-25/h3-4,7,10-12,17,20-21H,5-6,8-9,13-15H2,1-2H3,(H,31,33)(H,32,36)
InChIKeyBJIIFQCSJMKUPV-UHFFFAOYSA-N
XLogP4.23
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 56661451) is N-[1-[4-(6-methyl-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-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is Cc1ccc(C2CCC(N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1.
What is the InChIKey of N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is BJIIFQCSJMKUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-16-3-4-18(12-30-16)17-5-8-21(9-6-17)35-14-20(15-35)32-24(36)13-31-25-22-11-19(26(27,28)29)7-10-23(22)34(2)33-25/h3-4,7,10-12,17,20-21H,5-6,8-9,13-15H2,1-2H3,(H,31,33)(H,32,36).
What are the key properties of N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 500.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-methyl-3-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 56661451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).