N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide

C16H20F3N7O — CID 155385435

IUPACN-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCN)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N7O/c1-10-2-5-26(10)15-23-12(6-13(24-15)16(17,18)19)11-7-22-25(8-11)9-14(27)21-4-3-20/h6-8,10H,2-5,9,20H2,1H3,(H,21,27)/t10-/m0/s1
InChIKeyMXEUJQPKIRWPTJ-JTQLQIEISA-N
MW383.38 g/mol
LogP1.03
Rot. Bonds6

About N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide

N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide (PubChem CID 155385435) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide
PubChem CID155385435
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC NameN-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide
SMILESC[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCN)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N7O/c1-10-2-5-26(10)15-23-12(6-13(24-15)16(17,18)19)11-7-22-25(8-11)9-14(27)21-4-3-20/h6-8,10H,2-5,9,20H2,1H3,(H,21,27)/t10-/m0/s1
InChIKeyMXEUJQPKIRWPTJ-JTQLQIEISA-N
XLogP1.03
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide (CID 155385435) is N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide is C[C@H]1CCN1c1nc(-c2cnn(CC(=O)NCCN)c2)cc(C(F)(F)F)n1.
What is the InChIKey of N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide?
The InChIKey is MXEUJQPKIRWPTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-10-2-5-26(10)15-23-12(6-13(24-15)16(17,18)19)11-7-22-25(8-11)9-14(27)21-4-3-20/h6-8,10H,2-5,9,20H2,1H3,(H,21,27)/t10-/m0/s1.
What are the key properties of N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide?
N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide has a molecular weight of 383.38 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 155385435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).