(2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C21H25F3N6O — CID 66763866

IUPAC(2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CCn1nc(-c2cccnc2)cc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H25F3N6O/c1-20(2,27-14-19(31)29-9-4-6-16(29)12-25)7-10-30-18(21(22,23)24)11-17(28-30)15-5-3-8-26-13-15/h3,5,8,11,13,16,27H,4,6-7,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyJZJLCUSTHDCQLY-INIZCTEOSA-N
MW434.47 g/mol
LogP3.24
Rot. Bonds7

About (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66763866) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66763866
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)(CCn1nc(-c2cccnc2)cc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H25F3N6O/c1-20(2,27-14-19(31)29-9-4-6-16(29)12-25)7-10-30-18(21(22,23)24)11-17(28-30)15-5-3-8-26-13-15/h3,5,8,11,13,16,27H,4,6-7,9-10,14H2,1-2H3/t16-/m0/s1
InChIKeyJZJLCUSTHDCQLY-INIZCTEOSA-N
XLogP3.24
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 66763866) is (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CC(C)(CCn1nc(-c2cccnc2)cc1C(F)(F)F)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is JZJLCUSTHDCQLY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-20(2,27-14-19(31)29-9-4-6-16(29)12-25)7-10-30-18(21(22,23)24)11-17(28-30)15-5-3-8-26-13-15/h3,5,8,11,13,16,27H,4,6-7,9-10,14H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 434.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-methyl-4-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66763866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).