(2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide

C20H16F5N5O — CID 166456590

IUPAC(2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
SMILESCn1nc(NC(=O)[C@H](c2ccc(C#N)c(C#N)c2)[C@H]2CCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C20H16F5N5O/c1-30-15(20(23,24)25)7-16(29-30)28-18(31)17(12-4-5-19(21,22)8-12)11-2-3-13(9-26)14(6-11)10-27/h2-3,6-7,12,17H,4-5,8H2,1H3,(H,28,29,31)/t12-,17+/m0/s1
InChIKeyPDGBITOZHZBWBX-YVEFUNNKSA-N
MW437.37 g/mol
LogP4.34
Rot. Bonds4

About (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide

(2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide (PubChem CID 166456590) has the molecular formula C20H16F5N5O and a molecular weight of 437.37 g/mol. Its IUPAC name is (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
PubChem CID166456590
Molecular FormulaC20H16F5N5O
Molecular Weight437.37 g/mol
Exact Mass437.13
IUPAC Name(2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
SMILESCn1nc(NC(=O)[C@H](c2ccc(C#N)c(C#N)c2)[C@H]2CCC(F)(F)C2)cc1C(F)(F)F
InChIInChI=1S/C20H16F5N5O/c1-30-15(20(23,24)25)7-16(29-30)28-18(31)17(12-4-5-19(21,22)8-12)11-2-3-13(9-26)14(6-11)10-27/h2-3,6-7,12,17H,4-5,8H2,1H3,(H,28,29,31)/t12-,17+/m0/s1
InChIKeyPDGBITOZHZBWBX-YVEFUNNKSA-N
XLogP4.34
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide?
The IUPAC name of (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide (CID 166456590) is (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide?
The canonical SMILES for (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide is Cn1nc(NC(=O)[C@H](c2ccc(C#N)c(C#N)c2)[C@H]2CCC(F)(F)C2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide?
The InChIKey is PDGBITOZHZBWBX-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H16F5N5O/c1-30-15(20(23,24)25)7-16(29-30)28-18(31)17(12-4-5-19(21,22)8-12)11-2-3-13(9-26)14(6-11)10-27/h2-3,6-7,12,17H,4-5,8H2,1H3,(H,28,29,31)/t12-,17+/m0/s1.
What are the key properties of (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide?
(2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide has a molecular weight of 437.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dicyanophenyl)-2-[(1S)-3,3-difluorocyclopentyl]-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 166456590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).