N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide

C21H23F3N6O3 — CID 170788602

IUPACN-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide
SMILESCC(=O)Nc1cnc(C2=CC[C@H](N(C)C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cn1
InChIInChI=1S/C21H23F3N6O3/c1-12(31)27-18-10-25-17(9-26-18)13-4-6-15(7-5-13)30(3)20(33)28-16-8-14(21(22,23)24)11-29(2)19(16)32/h4,8-11,15H,5-7H2,1-3H3,(H,28,33)(H,26,27,31)/t15-/m0/s1
InChIKeyPFKINQFOIJSLDY-HNNXBMFYSA-N
MW464.45 g/mol
LogP3.25
Rot. Bonds4

About N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide

N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide (PubChem CID 170788602) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide
PubChem CID170788602
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC NameN-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide
SMILESCC(=O)Nc1cnc(C2=CC[C@H](N(C)C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cn1
InChIInChI=1S/C21H23F3N6O3/c1-12(31)27-18-10-25-17(9-26-18)13-4-6-15(7-5-13)30(3)20(33)28-16-8-14(21(22,23)24)11-29(2)19(16)32/h4,8-11,15H,5-7H2,1-3H3,(H,28,33)(H,26,27,31)/t15-/m0/s1
InChIKeyPFKINQFOIJSLDY-HNNXBMFYSA-N
XLogP3.25
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide?
The IUPAC name of N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide (CID 170788602) is N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide?
The canonical SMILES for N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide is CC(=O)Nc1cnc(C2=CC[C@H](N(C)C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)CC2)cn1.
What is the InChIKey of N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide?
The InChIKey is PFKINQFOIJSLDY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-12(31)27-18-10-25-17(9-26-18)13-4-6-15(7-5-13)30(3)20(33)28-16-8-14(21(22,23)24)11-29(2)19(16)32/h4,8-11,15H,5-7H2,1-3H3,(H,28,33)(H,26,27,31)/t15-/m0/s1.
What are the key properties of N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide?
N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide has a molecular weight of 464.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4R)-4-[methyl-[[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]carbamoyl]amino]cyclohexen-1-yl]pyrazin-2-yl]acetamide is sourced from PubChem (CID 170788602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).