[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid

C22H24F3N7O3 — CID 155385452

IUPAC[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CNC(=O)O)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H24F3N7O3/c1-13-2-7-31(13)20-16(9-26)17(22(23,24)25)8-18(29-20)14-10-28-32(12-14)15-3-5-30(6-4-15)19(33)11-27-21(34)35/h8,10,12-13,15,27H,2-7,11H2,1H3,(H,34,35)/t13-/m0/s1
InChIKeyKNXCEVAIOXSEOA-ZDUSSCGKSA-N
MW491.47 g/mol
LogP2.87
Rot. Bonds5

About [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid

[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 155385452) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID155385452
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid
SMILESC[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CNC(=O)O)CC3)c2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C22H24F3N7O3/c1-13-2-7-31(13)20-16(9-26)17(22(23,24)25)8-18(29-20)14-10-28-32(12-14)15-3-5-30(6-4-15)19(33)11-27-21(34)35/h8,10,12-13,15,27H,2-7,11H2,1H3,(H,34,35)/t13-/m0/s1
InChIKeyKNXCEVAIOXSEOA-ZDUSSCGKSA-N
XLogP2.87
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid (CID 155385452) is [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid is C[C@H]1CCN1c1nc(-c2cnn(C3CCN(C(=O)CNC(=O)O)CC3)c2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is KNXCEVAIOXSEOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-13-2-7-31(13)20-16(9-26)17(22(23,24)25)8-18(29-20)14-10-28-32(12-14)15-3-5-30(6-4-15)19(33)11-27-21(34)35/h8,10,12-13,15,27H,2-7,11H2,1H3,(H,34,35)/t13-/m0/s1.
What are the key properties of [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid?
[2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 491.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[5-cyano-6-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 155385452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).