6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H24F3N7O — CID 155385424

IUPAC6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CN)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H24F3N7O/c1-13-2-7-30(13)20-16(9-25)17(21(22,23)24)8-18(28-20)14-11-27-31(12-14)15-3-5-29(6-4-15)19(32)10-26/h8,11-13,15H,2-7,10,26H2,1H3/t13-/m0/s1
InChIKeyMUNUHSBMSXYFGB-ZDUSSCGKSA-N
MW447.47 g/mol
LogP2.56
Rot. Bonds4

About 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 155385424) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID155385424
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CN)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C21H24F3N7O/c1-13-2-7-30(13)20-16(9-25)17(21(22,23)24)8-18(28-20)14-11-27-31(12-14)15-3-5-29(6-4-15)19(32)10-26/h8,11-13,15H,2-7,10,26H2,1H3/t13-/m0/s1
InChIKeyMUNUHSBMSXYFGB-ZDUSSCGKSA-N
XLogP2.56
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 155385424) is 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CN)CC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MUNUHSBMSXYFGB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-13-2-7-30(13)20-16(9-25)17(21(22,23)24)8-18(28-20)14-11-27-31(12-14)15-3-5-29(6-4-15)19(32)10-26/h8,11-13,15H,2-7,10,26H2,1H3/t13-/m0/s1.
What are the key properties of 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-4-yl]-2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 155385424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).